[ CAS No. 531-91-9 ] {[proInfo.proName]}

Name: 531-91-9|N4,N4'-Diphenyl-[1,1'-biphenyl]-4,4'-diamine|98%
Brand: Ambeed
SKU: A800662
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2D 3D

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Quality Control of [ 531-91-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 531-91-9 ]

Product Details of [ 531-91-9 ]

CAS No. :	531-91-9	MDL No. :	MFCD00003016
Formula :	C₂₄H₂₀N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDRNXKXKFNHNCA-UHFFFAOYSA-N
M.W :	336.43	Pubchem ID :	68280
Synonyms :

Calculated chemistry of [ 531-91-9 ]

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	110.97
TPSA :	24.06 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	6.63
Log Po/w (WLOGP) :	6.84
Log Po/w (MLOGP) :	5.35
Log Po/w (SILICOS-IT) :	5.07
Consensus Log Po/w :	5.48

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.46
Solubility :	0.000118 mg/ml ; 0.00000035 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.94
Solubility :	0.0000389 mg/ml ; 0.000000116 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.02
Solubility :	0.0000000321 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Safety of [ 531-91-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P261-P270-P202-P201-P271-P264-P280-P308+P313-P362+P364-P301+P312+P330-P302+P352+P312-P304+P340+P312-P405	UN#:	N/A
Hazard Statements:	H302+H312+H332-H351	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 531-91-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 531-91-9 ]
Downstream synthetic route of [ 531-91-9 ]

[ 531-91-9 ] Synthesis Path-Upstream 1~1

1
[ 625-95-6 ]
[ 531-91-9 ]
[ 65181-78-4 ]

Reference： [1] Journal of Physical Chemistry, 1984, vol. 88, # 20, p. 4707 - 4714

[ 531-91-9 ] Synthesis Path-Downstream 1~88

1
[ 1591-31-7 ]
[ 531-91-9 ]
[ 134008-76-7 ]

Reference： [1]Journal of the American Chemical Society,1926,vol. 48,p. 2882 Anm.12
Helvetica Chimica Acta,1924,vol. 7,p. 797

2
[ 632-52-0 ]
[ 531-91-9 ]

Reference： [1]Chemische Berichte,1913,vol. 46,p. 3297,3300
Chemische Berichte,1919,vol. 52,p. 889
[2]Chemische Berichte,1906,vol. 39,p. 1499
[3]Chemische Berichte,1908,vol. 41,p. 3510

3
[ 531-91-9 ]
[ 99328-86-6 ]

Reference： [1]Chemische Berichte,1912,vol. 45,p. 2651

4
[ 531-91-9 ]
[ 40317-17-7 ]

Reference： [1]Chemische Berichte,1912,vol. 45,p. 2647

5
[ 531-91-9 ]
[ 115080-50-7 ]

Reference： [1]Journal of the American Chemical Society,1957,vol. 79,p. 2295,2296

6
[ 531-91-9 ]
[ 88855-71-4 ]

Reference： [1]Chemische Berichte,1912,vol. 45,p. 2651

7
[ 531-91-9 ]
N-nitroso-N,N'-bis-(4-nitroso-phenyl)-benzidine [ No CAS ]

Reference： [1]Chemische Berichte,1912,vol. 45,p. 2651

8
[ 531-91-9 ]
10,10'-dichloro-5,10,5',10'-tetrahydro-[2,2']biphenarsazinyl [ No CAS ]

Reference： [1]Journal of the Chemical Society,1928,p. 2208

9
[ 531-91-9 ]
1,2,15,16-tetraphenyl-1,2,15,16-tetraaza-[2.0.2.0]paracyclophane [ No CAS ]

Reference： [1]Chemische Berichte,1922,vol. 55,p. 1810
[2]Chemische Berichte,1922,vol. 55,p. 1810

10
[ 1079-64-7 ]
[ 531-91-9 ]

Reference： [1]Chemische Berichte,1913,vol. 46,p. 3306

11
[ 53036-42-3 ]
[ 531-91-9 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3576
[2]Chemische Berichte,1905,vol. 38,p. 3576

12
[ 40317-17-7 ]
[ 531-91-9 ]

Reference： [1]Bulletin de la Societe Chimique de France,1914,vol. <4>15,p. 512

13
[ 531-91-9 ]
[ 108-24-7 ]
N-(4'-anilino-biphenyl-4-yl)-N-phenyl-acetamide [ No CAS ]

Reference： [1]Chemische Berichte,1924,vol. 57,p. 1434

14
[ 122-39-4 ]
[ 531-91-9 ]

Reference： [1]Journal of Organic Chemistry,2017,vol. 82,p. 8958 - 8972
[2]Petroleum Chemistry,2017,vol. 57,p. 272 - 277
 Neftekhimiya,2017,vol. 57,p. 214 - 219,6
[3]Journal of Organic Chemistry USSR (English Translation),1983,vol. 19,p. 662 - 666
 Zhurnal Organicheskoi Khimii,1983,vol. 19,p. 751 - 756
[4]Bulletin de la Societe Chimique de France,1914,vol. <4> 15,p. 194
[5]Chemische Berichte,1919,vol. 52,p. 890
[6]Chemische Berichte,1905,vol. 38,p. 3576
[7]Zhurnal Russkago Fiziko-Khimicheskago Obshchestva,1906,vol. 38,p. 959
 Chemisches Zentralblatt,1907,vol. 78,p. 406
[8]Zhurnal Russkago Fiziko-Khimicheskago Obshchestva,1906,vol. 38,p. 959
 Chemisches Zentralblatt,1907,vol. 78,p. 406
[9]Journal of the American Chemical Society,1935,vol. 57,p. 329
[10]Journal of the Indian Chemical Society,2006,vol. 83,p. 899 - 902

15
[ 531-91-9 ]
[ 77-78-1 ]
[ 27164-41-6 ]

Reference： [1]Journal of the Chemical Society,1927,p. 1391

16
[ 56-23-5 ]
1,2,15,16-tetraphenyl-1,2,15,16-tetraaza-[2.0.2.0]paracyclophane [ No CAS ]
[ 531-91-9 ]

Reference： [1]Chemische Berichte,1922,vol. 55,p. 1810

17
[ 530-50-7 ]
[ 531-91-9 ]
[ 534-85-0 ]

Reference： [1]Chemische Berichte,1913,vol. 46,p. 3306

18
[ 512-56-1 ]
[ 531-91-9 ]
[ 27164-41-6 ]

Reference： [1]Bulletin de la Societe Chimique de France,1970,p. 706 - 711

19
[ 625-95-6 ]
[ 531-91-9 ]
[ 65181-78-4 ]

Reference： [1]Journal of Physical Chemistry,1984,vol. 88,p. 4707 - 4714

20
[ 531-91-9 ]
[ 637-88-7 ]
[ 15546-43-7 ]

Reference： [1]Bulletin of the Chemical Society of Japan,1986,vol. 59,p. 803 - 808

21
[ 696-62-8 ]
[ 531-91-9 ]
[ 20441-07-0 ]

Reference： [1]Journal of Materials Chemistry,2008,vol. 18,p. 1296 - 1301
[2]Chemical Physics Letters,2002,vol. 362,p. 291 - 295
[3]Chemistry Letters,1996,p. 161 - 162

22
[ 625-95-6 ]
[ 531-91-9 ]
[ 184104-81-2 ]

Reference： [1]Chemical Communications,1996,p. 2175 - 2176

23
[ 531-91-9 ]
[ 184104-80-1 ]
C₇₆H₆₂N₄ [ No CAS ]

Reference： [1]Chemical Communications,1996,p. 2175 - 2176

24
[ 64-19-7 ]
1,2,15,16-tetraphenyl-1,2,15,16-tetraaza-[2.0.2.0]paracyclophane [ No CAS ]
zinc [ No CAS ]
[ 531-91-9 ]

Reference： [1]Chemische Berichte,1922,vol. 55,p. 1810

25
[ 7664-93-9 ]
[ 122-39-4 ]
[ 531-91-9 ]

Reference： [1]Zhurnal Russkago Fiziko-Khimicheskago Obshchestva,1906,vol. 38,p. 959
Chemisches Zentralblatt,1907,vol. 78,p. 406

26
[ 7664-93-9 ]
[ 122-39-4 ]
sodium dichromate [ No CAS ]
[ 531-91-9 ]

Reference： [1]Chemische Berichte,1913,vol. 46,p. 3297,3300
Chemische Berichte,1919,vol. 52,p. 889

27
[ 7664-93-9 ]
[ 122-39-4 ]
sodium nitrite [ No CAS ]
[ 531-91-9 ]
[ 40317-17-7 ]
[ 88855-71-4 ]

Reference： [1]Chemische Berichte,1912,vol. 45,p. 2647

28
[ 7664-93-9 ]
[ 530-50-7 ]
[ 531-91-9 ]
[ 122-37-2 ]
[ 534-85-0 ]

Reference： [1]Chemische Berichte,1913,vol. 46,p. 3306

Yield	Reaction Conditions	Operation in experiment
		or by reacting bis[4-iodophenyl] isopropylidene with one or more of the following diamines: N,N'-diphenyl-[1,1'-biphenyl]-4,4'-diamine; N,N'-diphenyl-[phenylene]-1,4-diamine; N,N'-diphenyl-[p,p"-terphenyl]-4,4"-diamine; N,N'-diphenyl-[p,p'"-quatraphenyl]-4,4'"-diamine; and 4,4'-isopropylidene bis(diphenylamine)
		A polymer according to claim 1 resulting from the condensation of one or more of the following diamines: N,N'-diphenyl-[1,1'-biphenyl]-4,4'-diamine; N,N'-diphenyl-[phenylene]-1,4-diamine; N,N'-diphenyl-[p,p"-terphenyl]-4,4"-diamine; N,N'-diphenyl-[p,p'"-quatraphenyl]-4,4'"-diamine; and 4,4'-isopropylidene bis(diphenylamine)

31
[ 7664-93-9 ]
[ 531-91-9 ]
[ 64-19-7 ]
sodium nitrite [ No CAS ]
[ 40317-17-7 ]

Reference： [1]Chemische Berichte,1912,vol. 45,p. 2651

32
[ 1591-31-7 ]
[ 531-91-9 ]
[ 98-95-3 ]
potassium carbonate [ No CAS ]
copper [ No CAS ]
[ 134008-76-7 ]

Reference： [1]Journal of the American Chemical Society,1926,vol. 48,p. 2882 Anm.12
Helvetica Chimica Acta,1924,vol. 7,p. 797

33
[ 7664-93-9 ]
[ 531-91-9 ]
[ 64-19-7 ]
sodium nitrite [ No CAS ]
[ 88855-71-4 ]

Reference： [1]Chemische Berichte,1912,vol. 45,p. 2651

34
[ 531-91-9 ]
sodium nitrite [ No CAS ]
N-nitroso-N,N'-bis-(4-nitroso-phenyl)-benzidine [ No CAS ]

Reference： [1]Chemische Berichte,1912,vol. 45,p. 2651

35
[ 7664-93-9 ]
[ 632-52-0 ]
[ 64-19-7 ]
[ 71-43-2 ]
[ 531-91-9 ]
[ 122-39-4 ]

Reference： [1]Chemische Berichte,1913,vol. 46,p. 3306

36
[ 632-52-0 ]
[ 71-43-2 ]
etheric hydrochloric acid [ No CAS ]
[ 531-91-9 ]
[ 857468-42-9 ]
[ 122-39-4 ]

Reference： [1]Chemische Berichte,1908,vol. 41,p. 3510

37
[ 7664-93-9 ]
[ 1079-64-7 ]
[ 531-91-9 ]
[ 122-39-4 ]

Reference： [1]Chemische Berichte,1913,vol. 46,p. 3306

38
[ 7664-93-9 ]
[ 40317-17-7 ]
[ 64-19-7 ]
zinc [ No CAS ]
[ 531-91-9 ]

Reference： [1]Bulletin de la Societe Chimique de France,1914,vol. <4>15,p. 510

39
[ 90-11-9 ]
[ 531-91-9 ]
4,4'-bis[N-(1-naphthyl)-N-phenylamino] biphenyl [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
95%	With sodium t-butanolate;palladium diacetate; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride; In toluene; at 20 - 130℃;Inert atmosphere;	1.5 g (15 mmol) of sodium tert-butoxide, 110 mg (0.25 mmol) of IPr-HCl (compound No. 1), 26 mg (0.1 mmol) of palladium(II) acetate, 1.68 g (5 mmol) of N,N'-diphenylbenzidine, 2.56 g (12 mmol) of 1-bromonaphthalene and 30 ml of toluene were put into a 100-ml three-neck flask equipped with a stirrer, a condenser tube, a thermometer and a gas-introducing duct, in an argon current at room temperature, and reacted under reflux in an oil bath controlled at a temperature of 130C for 14 hours. The reaction liquid was cooled to room temperature, then left overnight at room temperature, and 150 ml of methylene chloride was added thereto. The insoluble matter was removed by filtration, and the filtrate was washed twice with 50 ml of water. This was dewatered and dried with 30 g of anhydrous sodium sulfate, and the solvent was evaporated away to give a residue. The residue was purified through column chromatography (carrier, Fuji Silicia's NH silica gel 150 g; eluent, cyclohexane) to give 2.8 g of N,N'-diphenyl-N,N'-dinaphthylbenzidine (NPD) (yield 95%).
70%	With tri-tert-butyl phosphine; sodium t-butanolate; In toluene; for 12h;Inert atmosphere; Reflux;	Compound Ref-2-1 (16.8 g, 50 mmol) and Compound Ref-2-2 (20.7 g, 100 mmol), (2.3 g, 2.5 mmol), tri-tert-butylphosphine (1 g, 5 mmol) and sodium tert-butoxide (9.6 g, 100 mmol) and toluene (150 mL) were added into a 250 mL two-necked flask under nitrogen atmosphere, and the mixture was refluxed with heating and reacted under stirring for 12 hours, and then the reaction was ended. The reaction solution was distilled under reduced pressure to remove most of the solvent, and then dissolved with dichloromethane and washed with water for 3 times. The organic solution was collected, mixed with silica gel, and purified by column chromatography, with a yield of 70%.

Reference： [1]Patent: EP2157077,2010,A1 .Location in patent: Page/Page column 10
[2]Patent: US2019/378991,2019,A1 .Location in patent: Paragraph 0208-0209
[3]Collection of Czechoslovak Chemical Communications,2000,vol. 65,p. 1403 - 1418

40
[ 90-11-9 ]
[ 531-91-9 ]
[ 352359-41-2 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,2000,vol. 65,p. 1403 - 1418

41
[ 4214-28-2 ]
[ 531-91-9 ]
[ 122738-25-4 ]

Reference： [1]Chemical Communications,2009,p. 2201 - 2203
[2]Journal of the Chemical Society. Perkin Transactions 1 (2001),2001,p. 2548 - 2552

42
[ 531-91-9 ]
1,6-bis(4-iodophenoxy)hexane [ No CAS ]
poly[1,4-phenylene(phenylimino)biphenyl-4,4-ylene(phenylimino)-1,4-phenyleneoxyhexamethyleneoxy]; Monomer(s): N,N-diphenylbenzidine; 1,6-bis(4-iodophenoxy)hexane [ No CAS ]

Reference： [1]Journal of Materials Chemistry,2002,vol. 12,p. 58 - 64

43
[ 531-91-9 ]
1,10-bis(4-iodophenoxy)decane [ No CAS ]
poly[1,4-phenylene(phenylimino)biphenyl-4,4-ylene(phenylimino)-1,4-phenyleneoxydecamethyleneoxy]; Monomer(s): N,N-diphenylbenzidine; 1,10-bis(4-iodophenoxy)decane [ No CAS ]

Reference： [1]Journal of Materials Chemistry,2002,vol. 12,p. 58 - 64

44
[ 531-91-9 ]
1,12-bis(4-iodophenoxy)dodecane [ No CAS ]
poly[1,4-phenylene(phenylimino)biphenyl-4,4-ylene(phenylimino)-1,4-phenyleneoxydodecamethyleneoxy]; Monomer(s): N,N-diphenylbenzidine; 1,12-bis(4-iodophenoxy)dodecane [ No CAS ]

Reference： [1]Journal of Materials Chemistry,2002,vol. 12,p. 58 - 64

45
[ 531-91-9 ]
[ 103-80-0 ]
[ 477855-68-8 ]

Reference： [1]Synthesis,2002,p. 1268 - 1276

46
[ 624-31-7 ]
[ 531-91-9 ]
[ 20441-06-9 ]

Reference： [1]Journal of Materials Chemistry,2002,vol. 12,p. 1703 - 1708

47
[ 531-91-9 ]
[ 64-19-7 ]
9,9'-dimethyl-[2,2']biacridinyl [ No CAS ]

Reference： [1]Heterocycles,2002,vol. 57,p. 1299 - 1302

48
[ 531-91-9 ]
[ 802294-64-0 ]
7,7'-bi-9-ethylacridyl [ No CAS ]

Reference： [1]Heterocycles,2002,vol. 57,p. 1299 - 1302

49
[ 106-37-6 ]
[ 531-91-9 ]
[ 344782-48-5 ]

Yield	Reaction Conditions	Operation in experiment
50%		Example 19 With reference to enroute to TPD-Si2, the synthesis of 4,4'-bis[(p-bromophenyl)phenylamino)biphenyl (9). To a solution of tris(dibenzyldeneacetone)dipalladium (0.55 g, 0.6 mmol), and bis-(diphenylphosphino)ferrocene; (0.50 g, 0.9 mmol) in toluene (50 mL), was added 1,4-dibromobenzene (18.9 g, 0.0800 mol) at 25 C., and the solution stirred under N2 for 10 min. Subsequently, sodium tert-butoxide (4.8 g, 0.050 mol) and N,N'-diphenylbenzidine (6.8 g, 0.020 mol) were added, and the reaction mixture stirred at 90 C. for 12 h. The reaction mixture was subsequently cooled to 25 C. and poured into water. The organic layer was separated, and the aqueous layer was extracted with toluene (3*100 mL). The extract was combined with the original organic layer, and the solvent was removed in vacuo to give the crude product. This was purified by chromatography on silica gel using hexane: ethylene chloride (6:1) as the eluant. A white solid (6.9 g) was obtained in 50% yield. 1H NMR (CDCl3): delta 6.99(d, J=8.8 Hz, 4H), 7.02-7.16(m, 10H), 7.28(t, J=7.6 Hz, 4H), 7.34(d, J=8.8 Hz, 4H), 7.45(d, J=8.4 Hz, 4H).
50%		Example 28a Synthesis of 4,4'-bis[(p-bromophenyl)phenylamino)]biphenyl (12). To a solution of tris(dibenzyldeneacetone)dipalladium (0.55 g, 0.60 mmol) and bis-(diphenylphosphino)ferrocene (0.50 g, 0.90 mmol) in 50 mL toluene, was added 1,4-dibromobenzene (18.9 g, 0.0800 mol) at 25 C., and the solution stirred under N2 for 10 min. Subsequently, sodium tert-butoxide (4.8 g, 0.050 mol) and N,N'-diphenylbenzidine (6.8 g, 0.020 mol) were added, and the reaction mixture stirred at 90 C. for 12 h. The reaction mixture was subsequently cooled to 25 C. and poured into water. The organic layer was separated, and the aqueous layer was extracted with toluene (3*100 mL). The extract was combined with the original organic layer, and the solvent was removed under vacuum to give the resultant crude product. The crude product was purified by chromatography on silica gel using hexane:ethylene chloride (6:1) as the eluant. Compound 12 was obtained as a white solid (6.9 g) in 50% yield. 1H NMR (CDCl3): delta 6.99(d, J=8.8 Hz, 4H), 7.02-7.16(m, 10H), 7.28(t, J=7.6 Hz, 4H), 7.34(d, J=8.8 Hz, 4H), 7.45(d, J=8.4 Hz, 4H).

Reference： [1]Journal of the American Chemical Society,2011,vol. 133,p. 1375 - 1382
[2]Journal of the American Chemical Society,2003,vol. 125,p. 14704 - 14705
[3]Journal of the American Chemical Society,2005,vol. 127,p. 10227 - 10242
[4]Patent: US2005/234256,2005,A1 .Location in patent: Page/Page column 14; sheet 15
[5]Patent: US2005/234256,2005,A1 .Location in patent: Page/Page column 15; sheet 17

50
[ 382165-80-2 ]
[ 632-52-0 ]
[ 531-91-9 ]
[ 122-39-4 ]

Reference： [1]New Journal of Chemistry,2004,vol. 28,p. 807 - 814

51
[ 83-53-4 ]
[ 531-91-9 ]
[ 863090-19-1 ]

Reference： [1]Journal of the American Chemical Society,2005,vol. 127,p. 10227 - 10242

52
[ 108-90-7 ]
[ 92-87-5 ]
[ 531-91-9 ]

Reference： [1]Journal of Organometallic Chemistry,2005,vol. 690,p. 6169 - 6177
[2]Advanced Synthesis and Catalysis,2017,vol. 359,p. 616 - 622

53
[ 531-91-9 ]
[ 475589-18-5 ]
polymer; monomer(s): N-methyl-3,4-bis-(4-bromophenyl)maleimide; N,N\-diphenylbenzidine [ No CAS ]

Reference： [1]Tetrahedron,2006,vol. 62,p. 9541 - 9547

54
3-(6-(4-iodophenoxy)hexyloxymethyl)-3-methyloxetane [ No CAS ]
[ 531-91-9 ]
N,N'-di(4-(6-(3-ethyloxetane-3-yl-methoxy))hexyloxyphenyl) N,N'-diphenylbenzidine [ No CAS ]

Reference： [1]Molecular Crystals and Liquid Crystals,2007,vol. 471,p. 335 - 343

55
[ 3972-65-4 ]
[ 531-91-9 ]
N₄,N₄'-bis(4-(tert-butyl)phenyl)-N₄,N₄'-diphenyl-[1,1'-biphenyl]-4,4'-diamine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
71.11%	With tri-tert-butyl phosphine; potassium tert-butylate; palladium diacetate; In o-xylene; toluene; at 110℃; for 24h;Inert atmosphere;	N,N?-Diphenylbenzidine (2 g, 5.9 mmol), 1-bromo-4-tert-butylbenzene (5.07 g, 23.8 mmol), potassium tert-butoxide (2 g, 17.8 mmol) and Palladium (II) acetate (0.133 g, 0.59 mmol)were added to 50 ml of o-xylene and stirred under nitrogen atmosphere. After 0.5 ml of tri-tert-butylphosphine solution (1.0 M in toluene) was added slowly, the reaction was conducted by the same process of reaction of (1). The final product was 2.54 (4.22 mmol) g of white solid (71.11%). 1H NMR (Acetone-d6, 300 MHz) delta 7.576 (d, J = 8.7 Hz, 4 H), 7.393(d, J = 8.4 Hz, 4 H), 7.327 (t, J = 8.4 Hz, 4 H), 7.086-7.032 (m, 14 H), 1.325 (s, 18 H).

Reference： [1]Molecular Crystals and Liquid Crystals,2017,vol. 653,p. 109 - 117
[2]Synlett,2006,p. 3009 - 3012

56
[ 92-86-4 ]
[ 62-53-3 ]
[ 531-91-9 ]

Yield	Reaction Conditions	Operation in experiment
90%	With sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; In toluene; at 90℃; for 3h;	3.12 g (10mmol) of 4,4'-dibromodiphenyl, 2.3 mL (25 mmol) of aniline, 2.9 g (30 mmol) of t-BuONa, 183 mg (0.2 mmol) of Pd2(dba)3, and 20 mg (0.1 mmol) of P(t-Bu)3 were dissolved in 30 mL of toluene, and then stirred at 90C for 3 hrs. The reaction mixture was cooled to room temperature and three times extracted with distilled water and diethyl ether. Precipitates in an organic layer were filtered, washed with acetone and diethyl ether, and then dried in vacuum to obtain 0.3g of the intermediate compound C (yield: 90%). The structure of the intermediate compound C was identified with 1H NMR. 1H NMR (DMSO-d6, 400MHz) delta (ppm) 8.22 (s, 2H), 7.48 (d,4H), 7.23 (t, 4H), 7.10 (dd, 8H), 6.82 (t, 2H); 13C NMR (DMSO-d6, 100MHz) delta (ppm) 145.7, 144.3, 133.7, 131.4, 128.7, 121.2, 119.2, 118.9.
4 g	With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; sodium t-butanolate; In toluene; at 100℃; for 24h;	In a 250 mL round bottom flask4,4'-dibromobiphenyl (5.00 g, 16.03 mmol),aniline (3.73 g, 40.06 mmol),Tris (dibenzylideneacetone) dipalladium (0) (0.29 g, 0.32 mmol),Tri-tert-butylphosphine (0.03 g, 0.16 mmol) andSodium tert-butoxide (4.62 g, 48.08 mmol)After dissolving in toluene (160 mL)The reaction mixture was stirred at 100 C for 24 hours. After completion of the reaction, the toluene was removed. The reaction mixture was extracted with dichloromethane and water, concentrated, and then subjected to column separation using dichloromethane and n-hexane. Thereafter, a precipitate was formed using dichloromethane and petroleum ether, and then filtered to obtain Compound C1 (4.00 g, 11.89 mmol).

Reference： [1]Patent: WO2006/108544,2006,A1 .Location in patent: Page/Page column 10
[2]Patent: EP1661888,2006,A1 .Location in patent: Page/Page column 11-12
[3]Patent: WO2006/108544,2006,A1 .Location in patent: Page/Page column 11-12
[4]Patent: WO2006/108544,2006,A1 .Location in patent: Page/Page column 10-11
[5]Patent: WO2006/108544,2006,A1 .Location in patent: Page/Page column 11
[6]Patent: WO2006/108544,2006,A1 .Location in patent: Page/Page column 12
[7]Synlett,2006,p. 3009 - 3012
[8]Journal of the American Chemical Society,2011,vol. 133,p. 1375 - 1382
[9]Patent: KR2018/60582,2018,A .Location in patent: Paragraph 0188-0190

57
[ 531-91-9 ]
[ 106-89-8 ]
N,N'-di(2,3-epoxypropyl)-N,N'-diphenylbenzidine [ No CAS ]

Reference： [1]Monatshefte fur Chemie,2007,vol. 138,p. 1293 - 1296

58
[ 531-91-9 ]
[ 249920-78-3 ]

Reference： [1]Journal of the American Chemical Society,2005,vol. 127,p. 10227 - 10242

59
[ 531-91-9 ]
[ 863090-20-4 ]

Reference： [1]Journal of the American Chemical Society,2005,vol. 127,p. 10227 - 10242

60
[ 531-91-9 ]
N,N'-bis[(p-trichlorosilylpropyl)napthalen-1-yl]-N,N'-diphenylbiphenyl-4,4'-diamine [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2005,vol. 127,p. 10227 - 10242

61
[ 531-91-9 ]
4,4'-bis[(p-trichlorosilylpropylphenyl)phenylamino]biphenyl [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2005,vol. 127,p. 10227 - 10242

62
[ 531-91-9 ]
[ 113664-24-7 ]

Reference： [1]Journal of the American Chemical Society,2003,vol. 125,p. 14704 - 14705

63
[ 531-91-9 ]
[ 640756-41-8 ]

Reference： [1]Journal of the American Chemical Society,2003,vol. 125,p. 14704 - 14705

64
[ 531-91-9 ]
[ 188397-25-3 ]

Reference： [1]Journal of Materials Chemistry,2002,vol. 12,p. 1703 - 1708

65
[ 531-91-9 ]
[ 194354-29-5 ]

Reference： [1]Journal of Materials Chemistry,2002,vol. 12,p. 1703 - 1708

66
[ 531-91-9 ]
[ 443926-31-6 ]

Reference： [1]Journal of Materials Chemistry,2002,vol. 12,p. 1703 - 1708

67
[ 531-91-9 ]
[ 351424-82-3 ]

Reference： [1]Synthesis,2002,p. 1268 - 1276

68
[ 531-91-9 ]
N,N'-bis(phenyl)-N,N'-bis(3,4-diphenyl-2-thienyl) benzidine [ No CAS ]

Reference： [1]Synthesis,2002,p. 1268 - 1276

69
[ 531-91-9 ]
N,N'-diphenyl-N,N'-bis(3,4,5-triphenyl-2-thienyl)benzidine [ No CAS ]

Reference： [1]Synthesis,2002,p. 1268 - 1276

70
[ 531-91-9 ]
9,9-Bis[4-(N-{4'-[N-(1-Naphthyl)anilino]biphenyl-4-yl}anilino)phenyl]fluorene [ No CAS ]

Reference： [1]Collection of Czechoslovak Chemical Communications,2000,vol. 65,p. 1403 - 1418

71
[ 531-91-9 ]
[ 184104-82-3 ]

Reference： [1]Chemical Communications,1996,p. 2175 - 2176

72
[ 531-91-9 ]
C₉₃H₇₃N₅ [ No CAS ]

Reference： [1]Chemical Communications,1996,p. 2175 - 2176

73
[ 531-91-9 ]
sodium nitrite [ No CAS ]
N,N'-diphenyl-N,N'-bis(4-hydroxyphenyl)(1,1'-biphenyl)-4,4'-diamine [ No CAS ]

Reference： [1]Chemistry Letters,1996,p. 161 - 162

74
[ 92-87-5 ]
[ 531-91-9 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3576

75
[ 118-91-2 ]
[ 531-91-9 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3576

76
[ 636-98-6 ]
[ 531-91-9 ]
[ 20441-08-1 ]

Reference： [1]Patent: US6337404,2002,B1 .Location in patent: Example 1

77
[ 6242-98-4 ]
[ 531-91-9 ]
C₄₈H₃₄N₄O₄ [ No CAS ]

Reference： [1]Patent: US6337404,2002,B1 .Location in patent: Example 2

78
[ 531-91-9 ]
[ 171408-76-7 ]
4,4'-bis[N-(spiro-9,9'-bifluoren-2-yl)-N-phenylamino]-1,1'-biphenyl [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93%	With sodium t-butanolate;tri-tert-butyl phosphine; bis(dibenzylideneacetone)-palladium(0); In hexane; toluene; at 80℃; for 6h;	A 100 ml three neck distilling flask was charged with N, N'-diphenylbenzidine (1.00 g, 0.0030 mol), 2-bromo-spiro-9,9'-bifluorene (2.49 g, 0.0062 mol) synthesized by a synthesis method explained in Step 1, Bis (dibenzylideneacetone)palladium (170 mg, 0.30 mmol), and tert-butoxy sodium (1. 08 g, 0.011 mol) . After forming nitrogen gas stream in a system, 20 ml dehydrated toluene and 0.6 ml tri-tert-butylphosphine 10% hexane solution were added and stirred at 80 C for 6 hours. After the reaction, the reaction solution was cooled to room temperature, and water was added thereto to collect deposited solid matter by suction filtration. Then, the solid matter was washed with dichloromethane. Obtained white solid matter was purified by alumina column chromatography (chloroform) and recrystallized from dichloromethane to give white powered solid matter (2.66 g) in a yield of 93%. The ¹H-NMR spectrum of the obtained white powered solid matter was obtained to confirm that the product was a benzidine derivative as represented by structural formula (2). FIG. 15 shows the ¹H-NMR chart. The ¹H-NMR spectrum result was as follows:' ¹H-NMR (300 MHz, DMSO-d6) No. ppm: 7.93-7.89 (m, 8H), 7.39-7.33 (m, 10H), 7.19-7.14 (m, 8H), 7.09-6.96 (m, 6H), 6.89-6.84 (m, 8H), 6.69 (d, 4H, J=7.5 Hz) , 6.54 (d, 2H, J=7.8 H), 6.25 (d, 2H, J=2.4 Hz)
93%	With sodium t-butanolate;bis(dibenzylideneacetone)-palladium(0); In hexane; toluene; at 80℃; for 6h;	[Step 2]; Next, a method for synthesizing N,N'-bis(spiro-9,9'-bifluorene-2-yl)-N,N'-diphenylbenzidine (abbr.: BSPB) is explained. Synthetic Scheme (j-2) of BSPB is shown below. 1.00 g (0.0030 mol) of N,N'-diphenylbenzidine, 2.49 g (0.0062 mol) of 2-bromo-spiro-9,9'-bifluorene synthesized in Step 1, 170 mg (0.30 mmol) of bis(dibenzylideneacetone)palladium(0), and 1.08 g (0.011 mol) of tert-butoxysodium were put into a 100-mL three-neck flask, and the system was put in a nitrogen flow. Then, 20 mL of anhydrous toluene and 0.6 mL of tri(tert-butyl)phosphine (a 10 wt % hexane solution) were added, and the mixture was stirred for 6 hours at 80 C. After the reaction, the reaction solution was cooled to a room temperature and then water was added. The precipitated solid was recovered by suction filtration and washed with dichloromethane. The obtained white solid was purified by alumina column chromatography (chloroform) and recrystallized with dichloromethane, thereby obtaining 2.66 g of white powder solid with a yield of 93%. The following result was obtained by analyzing the obtained white powder solid by a proton nuclear magnetic resonance method (1H NMR), and the obtained white powder solid could be identified as N,N'-bis(spiro-9,9'-bifluorene-2-yl)-N,N'-diphenylbenzidine (abbr.: BSPB). In addition, a 1H NMR chart is shown in FIG. 36. 1H NMR (300 MHz, DMSO-d6); delta=7.93-7.89 (m, 8H), 7.39-7.33 (m, 10H), 7.19-7.14 (m, 8H), 7.09-6.96 (m, 6H), 6.89-6.84 (m, 8H), 6.69 (d, 4H, J=7.5 Hz), 6.54 (d, 2H, J=7.8 Hz), 6.25 (d, 2H, J=2.4 Hz). Note that 4.74 g of the obtained compound was purified by sublimation under conditions of 14 Pa and 350 C. for 24 hours, thereby recovering 3.49 g with a recovery rate of 74%.

Reference： [1]Patent: WO2005/121064,2005,A1 .Location in patent: Page/Page column 34-38
[2]Patent: US2007/96639,2007,A1 .Location in patent: Page/Page column 114-115

79
[ 531-91-9 ]
[ 502161-03-7 ]
C₆₀H₄₂N₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	With sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; In toluene; at 90℃; for 3h;	912 mg (2.47 mmol) of the intermediate compound B, 336.4 mg (1 mmol) of the intermediate compound C, 300 mg (3 mmol) of t-BuONa, 40 mg (0.02 mmol) of Pd2(dba)3, and 3 mg (0.01 mmol) of P(t-Bu)3 were dissolved in 5 mL of toluene, and then stirred at 90C for 3 hrs. After the reaction was completed, the resultant was cooled to room temperature and three times extracted with distilled water and diethyl ether. The collected organic layer was dried on magnesium sulfate and the solvent was evaporated. The residue was purified with a silica gel column chromatography to obtain 570 mg of Compound represented by Formula 3 as a yellow solid (yield: 70%). 1H NMR (CDCl3, 300MHz) delta (ppm) 7.99 (d, 2H), 7.95 (s, 2H), 7.61-7.57 (m, 8H), 7.48-7.32 (m, 12H), 7.27-7.19 (m, 8H), 7.18-7.10 (m, 8H), 6.96 (t, 2H); 13C NMR (CDCl3, 100MHz) delta (ppm) 148.4, 147.3, 141.3, 140.4, 138.0, 137.6, 133.9, 129.9, 129.1, 127.4, 127.1, 127.0, 126.1, 125.6, 124.3, 123.0, 122.9, 122.8, 121.7, 120.5, 119.9, 118.5, 110.7, 109.9. The obtained Compound represented by Formula 3 was diluted with CHCl3 to a concentration of 0.2 mM and the UV spectrum therefor was obtained. A maximum absorption wavelength of 351 nm was observed in the UV spectrum (FIG. 2). Further, Compound represented by Formula 3 was subjected to thermal analysis using TGA (Thermo Gravimetric Analysis) and DSC (Differential Scanning Calorimetry) (N2 atmosphere, temperature range: room temperature-600C (10C/min)-TGA, room temperature-400C - DSC, Pan type: Pt pan in disposable Al pan (TGA), disposable Al pan (DSC)) to obtain Td 494C and Tg 153C (FIGS. 3 and 4). A HOMO (Highest Occupied Molecular Orbital) energy level of 5.16 eV and a LUMO (Lowest Occupied Molecular Orbital) energy level of 2.16 eV were obtained using UV absorption spectrum and a potentiometer AC-2.

Reference： [1]Patent: EP1661888,2006,A1 .Location in patent: Page/Page column 11-12

80
[ 797056-48-5 ]
[ 531-91-9 ]
C₆₀H₅₂N₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	With sodium t-butanolate;bis-triphenylphosphine-palladium(II) chloride; In xylene; at 130℃; for 24h;	The intermediate (B) 1.3 g, N,N-diphenyl-4,4'-benzidine 0.56 g (manufactured by Wako Pure Chemical Industries Inc.), sodium t-butoxide 1.2 g (manufactured by Hiroshima Wako Corporation), bis(triphenylphosphine)palladium (II) chloride 0.3 g (manufactured by Tokyo Kasei Kogyo Co., Ltd.) and xylene 300 ml were put under argon flow to react them at 130C for 24 hours. After cooled down, 500 ml of water was added thereto, and the mixture was filtered through celite. The filtrate was extracted with toluene, and the extract was dried on anhydrous magnesium sulfate. This was concentrated under reduced pressure, and the resulting crude product was refined by means of a column and recrystallized from toluene. It was filtered and then dried to obtain 0.96 g of a pale yellow powder. The powder thus obtained was identified as the compound (HT-03) (yield: 72 %) by FD-MS analysis since a main peak of m/z = 801 corresponding to C60H52N2 = 800 was obtained. The glass transition temperature was 124C.

Reference： [1]Patent: EP1623970,2006,A1 .Location in patent: Page/Page column 17

81
[ 797056-47-4 ]
[ 531-91-9 ]
C₅₈H₄₈N₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%	With sodium t-butanolate;bis-triphenylphosphine-palladium(II) chloride; In xylene; at 130℃; for 24h;	The intermediate (A) 1.2 g, N,N-diphenyl-4,4'-benzidine 0.56 g (manufactured by Wako Pure Chemical Industries Inc.), sodium t-butoxide 1.2 g (manufactured by Hiroshima Wako Corporation), bis(triphenylphosphine)palladium (II) chloride 0.3 g (manufactured by Tokyo Kasei Kogyo Co., Ltd.) and xylene 300 ml were put under argon flow to react them at 130C for 24 hours. After cooled down, 500 ml of water was added thereto, and the mixture was filtered through celite. The filtrate was extracted with toluene, and the extract was dried on anhydrous magnesium sulfate. This was concentrated under reduced pressure, and the resulting crude product was refined by means of a column and recrystallized from toluene. It was filtered and then dried to obtain 0.94 g of a pale yellow powder. The powder thus obtained was identified as the compound (HT-04) (yield: 73 %) by FD-MS analysis since a main peak of m/z = 772 corresponding to C58H48N2 = 772 was obtained. The glass transition temperature was 124C.

Reference： [1]Patent: EP1623970,2006,A1 .Location in patent: Page/Page column 17; 18

82
[ 29558-77-8 ]
[ 531-91-9 ]
[ 896427-55-7 ]

Yield	Reaction Conditions	Operation in experiment
		Example 1; [0051] A suspension of Pd2(dba)3 (1.48 g, 1.61 mmol) and 2- (dicyclohexylphosphino)biphenyl (1.36 g, 3.87 mmol) in THF (30 ml_) is stirred for 30 minutes. To this, 4-bromo-4'-hydroxybiphenyl (8.04 g, 32.3 mmol), N1N'- diphenylbenzidine (22.1 g, 65.6 mmol) and LiN(Si(Me)3)2 (11.89 g, 71.0 mmol) in THF (70 ml_) is added and the resulting mixture is refluxed until complete conversion to compound 1 is achieved. Upon cooling to room temperature, 1 M HCI (-100 ml_) is added and allowed to stir for 10 minutes followed by neutralization with saturated NaHCO3 solution. The organic layer is separated, washed with brine and dried over magnesium sulfate. Upon evaporation, product 1 is purified by chromatography.

Reference： [1]Patent: WO2006/88556,2006,A1 .Location in patent: Page/Page column 14

83
[ 212385-51-8 ]
[ 531-91-9 ]
C₈₀H₅₈N₄ [ No CAS ]

Reference： [1]Patent: WO2006/103848,2006,A1 .Location in patent: Page/Page column 43-44

84
[ 910455-94-6 ]
[ 531-91-9 ]
C₈₈H₆₂N₄ [ No CAS ]

Reference： [1]Patent: WO2006/103848,2006,A1 .Location in patent: Page/Page column 39

85
[ 605630-42-0 ]
[ 531-91-9 ]
[ 463302-85-4 ]

Reference： [1]Patent: WO2006/46441,2006,A1 .Location in patent: Page/Page column 74

86
[ 885684-31-1 ]
[ 531-91-9 ]
C₈₂H₆₆N₄ [ No CAS ]

Reference： [1]Patent: WO2006/46441,2006,A1 .Location in patent: Page/Page column 73

87
[ 885684-43-5 ]
[ 531-91-9 ]
C₇₈H₆₂N₄ [ No CAS ]

Reference： [1]Patent: WO2006/46441,2006,A1 .Location in patent: Page/Page column 87

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE X Preparation of a polymer resulting from the condensation of N,N'-diphenyl[1,1'-biphenyl]-4,4'-diamine and 1,4-diiodobenzene In a 100 ml, three-necked round bottom flask equipped with a mechanical stirrer and purged with argon is placed 3.36 grams (0.01 mole) of N,N'-diphenyl-[1,1'-biphenyl]-4,4'-diamine, 4.5 grams of potassium hydroxide flakes, 3.0 grams of copper powder, 30 milliliters of tetrahydronaphthalene. With the aid of an oil bath, the mixture is heated to 150 C. for one hour. The 1,4-diiodobenzene, in the amount of 3.29 grams (0.01 mole), is added and the heterogeneous mixture is stirred at 150 C. for 3-4 hours. The mixture is filtered while hot. 25 milliliters of tetrahydrofuran is added and brought to reflux. The tetrahydrofuran reflux wash is repeated three times. The resulting solution is filtered and a precipitate formed by the addition of a liter of methanol. The precipitate is isolated and purified to a yield of 4.0 grams of the polymer.

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P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 531-91-9 ] {[proInfo.proName]}

Quality Control of [ 531-91-9 ]

Related Doc. of [ 531-91-9 ]

Product Details of [ 531-91-9 ]

Calculated chemistry of [ 531-91-9 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 531-91-9 ]

Application In Synthesis of [ 531-91-9 ]

[ 531-91-9 ] Synthesis Path-Upstream 1~1

[ 531-91-9 ] Synthesis Path-Downstream 1~88

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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