[ CAS No. 112-31-2 ]

Name: 112-31-2|Decyl aldehyde|97%
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Quality Control of [ 112-31-2 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 112-31-2 ]

CAS No. :	112-31-2	MDL No. :	MFCD00007031
Formula :	C₁₀H₂₀O	Boiling Point :	207-209°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	-
M.W :	156.27 g/mol	Pubchem ID :	8175
Synonyms :

Calculated chemistry of of [ 112-31-2 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.38
TPSA :	17.07 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	3.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.33 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0219 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0567 mg/ml ; 0.000363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.62

Safety of [ 112-31-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 112-31-2 ]

* 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 [ 112-31-2 ]
Downstream synthetic route of [ 112-31-2 ]

[ 112-31-2 ] Synthesis Path-Upstream 1~3

1
[ 112-31-2 ]
[ 5333-42-6 ]

Reference： [1] Chemische Berichte, vol. 67, p. 1701
[2] Chemische Berichte, vol. 67, p. 1701
[3] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1937, vol. 204, p. 1656[4] Annales de Chimie (Cachan, France), 1938, vol. <11> 10, p. 281,369

2
[ 112-31-2 ]
[ 100-51-6 ]
[ 5333-42-6 ]
[ 107613-29-6 ]

Reference： [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1937, vol. 204, p. 1656[2] Annales de Chimie (Cachan, France), 1938, vol. <11> 10, p. 281,369

3
[ 112-31-2 ]
[ 239088-22-3 ]

Reference： [1] Patent: WO2011/5959, 2011, A1,
[2] Patent: WO2011/5959, 2011, A1,
[3] Patent: WO2011/5959, 2011, A1,
[4] Patent: WO2011/5959, 2011, A1,
[5] Patent: CN106631902, 2017, A,

[ 112-31-2 ] Synthesis Path-Downstream 1~33

1
[ 112-31-2 ]
[ 90-63-1 ]
[ 94439-00-6 ]

Reference： [1]Pharmazie,1963,vol. 18,p. 527 - 529

2
[ 872-85-5 ]
[ 109-97-7 ]
[ 112-31-2 ]
[ 98694-83-8 ]
[ 98694-82-7 ]
[ 98694-80-5 ]
[ 16834-13-2 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1985,vol. 21,p. 588 - 591
Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 649 - 652
[2]Journal of Organic Chemistry USSR (English Translation),1985,vol. 21,p. 588 - 591
Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 649 - 652

3
[ 872-85-5 ]
[ 109-97-7 ]
[ 112-31-2 ]
[ 98694-83-8 ]
[ 98694-82-7 ]
[ 98694-81-6 ]
[ 16834-13-2 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1985,vol. 21,p. 588 - 591
Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 649 - 652

4
[ 112-31-2 ]
[ 64-17-5 ]
[ 334-48-5 ]
[ 110-38-3 ]

Reference： [1]Tetrahedron Letters,1987,vol. 28,p. 3235 - 3236

5
[ 112-31-2 ]
[ 20605-01-0 ]
[ 96908-05-3 ]

Yield	Reaction Conditions	Operation in experiment
68.09%	With nanosolid superacid sulfonated carbon; In cyclohexanone; N,N-dimethyl-formamide; for 3h;Reflux;	General procedure: A solution of <strong>[20605-01-0]diethyl 2,2-bis(hydroxymethyl) malonate</strong>(12 mmol), 1 (10 mmol) and sulfonated carbon(1.0 g) were heated to reflux in a mixture of N,N-dimethylformamide(10 mL) and cyclohexane (6 mL)under stirring for 3 h. After cooling to room temperature,the solution was filtered and the solvent was removed in vacuo, the residue was dissolved in EtOAc (15 mL),washed with saturated brine (10 mL × 2) and water(10 mL×2), dried over anhydrous Na2SO4. The solventwas filtered and concentrated to give 2a-2d as colorless oil.

Reference： [1]Journal of the American Oil Chemists' Society,1993,vol. 70,p. 731 - 732
[2]Journal of Nanoscience and Nanotechnology,2017,vol. 17,p. 2201 - 2205
[3]Journal of Organic Chemistry USSR (English Translation),1985,vol. 21,p. 398 - 400
Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 440 - 442

7
[ 112-31-2 ]
[ 7211-54-3 ]
nonyl-2 perhydrothiazine-1,3 chlorhydrate [ No CAS ]

Reference： [1]Farmaco, Edizione Scientifica,1981,vol. 36,p. 740 - 748

8
[ 112-31-2 ]
[ 60-92-4 ]
(4aR,6R,7R,7aS)-6-[6-Dec-(Z)-ylideneamino-purin-9-yl]-2-oxo-tetrahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol [ No CAS ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1988,vol. 36,p. 2212 - 2219

9
[ 25152-84-5 ]
[ 112-31-2 ]

Reference： [1]Synthetic Communications,1996,vol. 26,p. 1321 - 1327

10
[ 14433-76-2 ]
[ 112-31-2 ]

Yield	Reaction Conditions	Operation in experiment
> 99%Chromat.	With C11H25AlNO4(1-)*Na(1+); In tetrahydrofuran; toluene; at 0 - 20℃; for 0.5h;	General procedure: The following experimental procedure describes a representative example of the partial reduction of N,N-dimethylbenzamide to benzaldehyde. A dry and argon-flushed flask, equipped with a magnetic stirring bar and a septum,was charged with N,N-dimethylbenzamide (0.07 mL,0.5 mmol) and THF (5 mL). After cooling to 0 C, piperidine-modified Red-Al (2.5 mL, 0.4 M 1.0 mmol) was added dropwise and the mixture was stirred for 30 min at room temperature. The reaction was quenched with 1 N aqueous HCl (5 mL) and the product was extracted with diethyl ether (10 mL). The organic layer was dried over anhydrous magnesium sulfate. GC analysis showed quantitative conversion to benzaldehyde. All products listed in Table 2 were confirmed through comparison with the GC data of authentic samples.
> 99%Chromat.	With benzoic acid ethyl ester; copper diisobutyl-t-butoxyaluminum hydride; In tetrahydrofuran; at 20℃; for 12h;Inert atmosphere;	General procedure: The following experimental procedure for the chemoselective partial reduction of ethyl benzoate and N,N-dimethyl 3-toluamide is representative. A dry and argon-flushed flask, equipped with a magnetic stirring bar and a septum, was charged with ethyl benzoate (0.07mL, 0.5mmol), N,N-dimethyl 3-toluamide (0.08mL, 0.5mmol) and 5mL THF. After CDBBA (9.01mL, 0.44M soln. 4.0mmol) was slowly added and stirred for 12h at room temperature. The reaction was quenched by aqueous 1N HCl (10mL) and extracted with diethyl ether (2×10mL). The combined organic layers were dried over MgSO4. GC analysis showed a 97% recovery yield of ethyl benzoate and 95% yield of 3-methylbenzaldehyde. All products in Table 2 were confirmed through comparison with GC data of authentic sample.

Reference： [1]Tetrahedron Letters,1997,vol. 38,p. 1717 - 1720
[2]Angewandte Chemie,1996,vol. 108,p. 1662 - 1664
[3]Bulletin of the Korean Chemical Society,2015,vol. 36,p. 1919 - 1921
[4]Tetrahedron Letters,2018,vol. 59,p. 2335 - 2340

11
[ 112-31-2 ]
[ 14098-24-9 ]
C₅₂H₈₂O₁₂ [ No CAS ]

Reference： [1]Tetrahedron,1998,vol. 54,p. 6897 - 6902

12
[ 112-31-2 ]
[ 1080-12-2 ]
[10]-dehydroshogaol [ No CAS ]

Reference： [1]Phytochemistry,1998,vol. 48,p. 889 - 891

13
[ 112-31-2 ]
[ 4519-46-4 ]
methyl 2-formyl-2-octylcyclopropanecarboxylate [ No CAS ]
[ 222534-09-0 ]
methyl 2-diethylamino-4-formyldodecanoate [ No CAS ]

Reference： [1]Tetrahedron Letters,1999,vol. 40,p. 1523 - 1526

14
[ 112-31-2 ]
[ 4519-46-4 ]
[ 996-50-9 ]
methyl 2-formyl-2-octylcyclopropanecarboxylate [ No CAS ]
[ 222534-09-0 ]
methyl 2-diethylamino-4-formyldodecanoate [ No CAS ]

Reference： [1]Tetrahedron Letters,1999,vol. 40,p. 1523 - 1526

15
[ 112-31-2 ]
[ 122-48-5 ]
[ 107257-18-1 ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1933 - 1939
[2]Journal of Medicinal Chemistry,2017,vol. 60,p. 9821 - 9837

16
[ 2700-30-3 ]
(E)-1-decenyl(phenyl)(tetrafluoroborato)-λ³-iodane [ No CAS ]
[ 764-93-2 ]
[ 112-31-2 ]
Formic acid (Z)-dec-1-enyl ester [ No CAS ]

Reference： [1]Chemical Communications,1999,p. 1363 - 1364

18
[ 110-38-3 ]
[ 789-25-3 ]
[ 112-31-2 ]

Reference： [1]Journal of Organic Chemistry,2000,vol. 65,p. 3090 - 3098

19
[ 112-31-2 ]
[ 19132-06-0 ]
(4R,5R)-2-nonyl-4,5-dimethyl-1,3-dioxolane [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2003,vol. 125,p. 428 - 436

20
[ 112-31-2 ]
[ 35150-08-4 ]
[ 618-41-7 ]
tert-butyl N-[2-methyl-1-([1-(phenylsulfonyl)decyl]aminocarbonyl)-2-methylpropyl]carbamate [ No CAS ]

Reference： [1]Tetrahedron,2006,vol. 62,p. 960 - 967

21
[ 112-31-2 ]
[ 393-36-2 ]
N-decyl-4-bromo-3-trifluoromethylaniline [ No CAS ]

Reference： [1]Patent: US6335446,2002,B1 .Location in patent: Example 4

22
[ 112-31-2 ]
[ 393-36-2 ]
N-decyl-4-bromo-3-trifluoromethylaniline [ No CAS ]
N-Decyl-4-broma-3-trifluoromethylaniline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium tris(acetoxy)borohydride; In methanol;	Example 4 Preparation of N-Decyl-4-bromo-3-trifluoromethylaniline (4). Sodium triacetoxyborohydride (4 g) was added to a solution of 3-trifluoromethyl-4-bromoaniline (1.5 g) and decanal (4 mL) in methanol (90 mL). After stirring for 1 h the solution was partitioned between water and petroleum ether. The organic extract was concentrated under reduced pressure and the residue was purified via flash column chromatography using petroleum ether as eluent to give N-Decyl-4-broma-3-trifluoromethylaniline (4) (1.2 g, 53%). 1H NMR (CDCl3) delta 7.44 (d, 1H, ArH); 6.92 (d, 1H, ArH); 6.61 (dd, 1H, ArH); 3.11 (t, 2H, NCH2); 0.80 (t, 3H, CH2CH3). TLC (silica gel): Rf=0.35 (petroleum ether).

Reference： [1]Patent: US6262263,2001,B1

23
[ 112-31-2 ]
[ 83150-76-9 ]
decanal-octreotide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium cyanoborohydride; at 4℃;pH 5;Aqueous acetate buffer;	50 mg of <strong>[83150-76-9]octreotide</strong> was dissolved in 2 mL of 20 mM sodium cyanoborohydride (Mw 62.84, NaCNBH3) (2.51 mg) solution in 0.1 M acetate buffer at pH 5. 13.7 mg of Decanal (Mw 156.27) (OCTrDCL = 1:2) was added by direct injection to the peptide solution. The reaction was allowed to proceed for overnight at 4 C. The mixture was separated by centrifugation. The precipitated PAL- OCT was freeze-dried. The beneficial salt of the acylated peptide was formed by neutralizing the residual basic amine groups using a strong acid.

Reference： [1]Patent: WO2007/84460,2007,A2 .Location in patent: Page/Page column 40

24
[ 112-31-2 ]
[ 16308-68-2 ]
[ 117951-87-8 ]

Reference： [1]Chemistry - A European Journal,2011,vol. 17,p. 3985 - 3994
[2]European Journal of Organic Chemistry,2012,p. 1499 - 1503

25
[ 623-73-4 ]
[ 112-31-2 ]
[ 67342-99-8 ]

Reference： [1]Organic Letters,2020,vol. 22,p. 960 - 964
[2]Journal of Medicinal Chemistry,2016,vol. 59,p. 1021 - 1031
[3]Green Chemistry,2014,vol. 16,p. 116 - 120

26
[ 110-38-3 ]
[ 112-31-2 ]

Yield	Reaction Conditions	Operation in experiment
88%Chromat.	With Na(1+)*C12H27AlNO5(1-); In tetrahydrofuran; toluene; at 0 - 20℃; for 0.5h;	General procedure: The following experimental procedure for the partial reduction of ethyl benzoate to benzaldehyde is representative. A dry and argon-flushed flask, equipped with a magnetic stirring bar and a septum, was charged with ethyl benzoate (0.07 mL, 0.5 mmol) and THF (5 mL). After cooling to 0 C, cis-2,6-dimethylmorpholine-modified Red-Al (2.5 mL, 0.4 M 1.0 mmol) was added dropwise and the mixture was stirred for 30 min at the room temperature. The reaction was stopped aqueous 1 N HCl (5 mL) and the product was extracted with diethyl ether (10 mL). The ether layer was dried over anhydrous magnesium sulfate. GC analysis showed a 98% yield of benzaldehyde. All products in Table 1 were confirmed through comparison with GC data of authentic sample.

Reference： [1]Bulletin of the Korean Chemical Society,2014,vol. 35,p. 2169 - 2171

27
[ 112-31-2 ]
[ 149-32-6 ]
2-nonyl-4-(hydroxymethyl)-1,3-dioxan-5-ol [ No CAS ]
C₁₄H₂₈O₄ [ No CAS ]
C₁₄H₂₈O₄ [ No CAS ]
C₂₄H₄₆O₄ [ No CAS ]

Reference： [1]Green Chemistry,2018,vol. 20,p. 1250 - 1261

28
[ 112-31-2 ]
[ 168828-90-8 ]
(S)-5-((decylamino)methyl)-3-(3-fluoro-4-morpholinophenyl)oxazolidin-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
25.3%	With sodium tris(acetoxy)borohydride; In 1,2-dichloro-ethane; at 20℃;Inert atmosphere;	General procedure: Alkylaldehyde (RCHO) (1.1 equiv) was added into a solution of deacetyl linezolid (1 equiv., 300mg) and NaBH(OAc)3 (1.3 equiv.) in 7.5mL 1,2-dichloroethane in a round-bottom flask. The mixture solution with N2 protected was stirred at room temperature for 12-24h. Then saturated NaHCO3 was used to quench the reaction and alkalified to pH=8. The reaction solution was then extracted with dichloromethane (DCM). The organic layer was subsequently washed with H2O (2-3 times) and brine (1-2 times). Then the organic layer was dried over anhydrous Na2SO4, filtrated, and concentrated under reduced pressure and the residue was purified using column chromatography (petroleum ether: ethyl acetate=5:1 to 1:1 v/v and with 0.5% triethylamine) to obtain the product.

Reference： [1]European Journal of Medicinal Chemistry,2018,vol. 155,p. 925 - 945

29
[ 112-31-2 ]
[ 89359-54-6 ]
[ 862844-62-0 ]

Yield	Reaction Conditions	Operation in experiment
60%		In a 100 ml tetrahydrofuran (THF) aprotic solvent mixed with 1.3 g of magnesium turnings and 20 g of elemental iodine,Was added 1.09g 9- bromo-1-nonene,Nitrogen was bubbled through and stirred at 40-80 C until the solution became colorless and refluxed.Then slowly add 9-10 g of 9-bromo-1-decene.Reflow 0.5 to 1 h and cool at room temperature.At 0 added dropwise by syringe at THF10ml containing 5.0 ~ 5.5g decanal,Stir at room temperature overnight, chromatography column,Obtained pure (5.58 g, yield 60%)

Reference： [1]Patent: CN108358788,2018,A .Location in patent: Paragraph 0049; 0051; 0052; 0053

30
[ 112-31-2 ]
[ 1404-90-6 ]
N₃-decylvancomycin [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
40 mg		Step 1: Commercially available <strong>[1404-90-6]vancomycin</strong> (100 mg) and DIPEA (30 muL) were dissolved in 3 mL of DMF to give an opaque solution, which was heated to 50 C to become clear. Decanal (30 muL) was added, and the mixture was heated under stirring for 4h. Then, NaCNBH3 (8 mg), 1 mL of methanol and 30 muL of TFA were added at room temperature, and the reaction was stirred overnight and monitored by HPLC. The reaction mixture was added with diethyl ether (50 mL) to generate precipitates, which was filtered to give a crude. The crude was purified by reverse-phase C18 HPLC and lyophilized to give Van-g (40 mg) as a white solid. HPLC: C18 column (5 mum, 4.6 x 250 mm), UV detection at 214 nm, elution conditions: a gradient of 2-90% acetonitrile containing 0.1% v/v TFA over 30 min. HRMS (ESI+) calculated for C76H95Cl2N9O24 [M+2H]2+ 1587.5867, found 794.8006. 1H NMR (600 MHz, DMSO-d6) delta 8.70 (s, 1H), 7.81 (d, J = 1.9 Hz, 1H), 7.52 (d, J = 8.6 Hz, 1H), 7.44 (dd, J = 8.3, 1.8 Hz, 1H), 7.29 (d, J = 8.4 Hz, 1H), 7.17 (d, J = 8.4 Hz, 1H), 7.15 - 7.11 (m, 1H), 6.76 (dd, J = 8.4, 2.0 Hz, 1H), 6.70 (d, J = 8.4 Hz, 2H), 6.38 (d, J = 2.3 Hz, 1H), 6.23 (d, J = 2.3 Hz, 1H), 5.73 (d, J = 7.8 Hz, 1H), 5.59 (s, 1H), 5.27 (dd, J = 22.9, 6.0 Hz, 2H), 5.14 (dd, J = 14.8, 2.8 Hz, 2H), 5.09 (s, 1H), 4.89 (s, 1H), 4.60 (d, J = 6.7 Hz, 1H), 4.42 (dd, J = 11.8, 5.6 Hz, 2H), 4.17 (s, 2H), 3.94 (s, 1H), 3.65 (d, J = 10.8 Hz, 1H), 3.54 (t, J = 8.5 Hz, 1H), 3.31 - 3.22 (m, 3H), 2.74 (s, 1H), 2.67 (d, J = 7.2 Hz, 1H), 2.60 (s, 4H), 2.12 (d, J = 12.6 Hz, 1H), 1.96 (d, J = 11.6 Hz, 1H), 1.77 (d, J = 13.1 Hz, 1H), 1.63 (ddd, J = 26.5, 12.5, 6.7 Hz, 2H), 1.51 (s, 3H), 1.32 (s, 3H), 1.23 (d, J = 18.1 Hz, 16H), 1.06 (d, J = 6.3 Hz, 3H), 0.89 (d, J = 6.2 Hz, 3H), 0.83 (td, J = 7.1, 6.7, 3.6 Hz, 6H).

Reference： [1]Patent: EP3450450,2019,A1 .Location in patent: Paragraph 0041; 0132; 0133

31
[ 112-31-2 ]
[ 124755-24-4 ]
[ 78217-11-5 ]

Reference： [1]Nature Communications,2019,vol. 10

32
[ 112-31-2 ]
[ 64-17-5 ]
[ 110-38-3 ]

Yield	Reaction Conditions	Operation in experiment
80%	With 3-(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methyl-1-(2,4,6-trimethylphenyl)-1H-imidazol-3-ium iodine salt; caesium carbonate; In toluene; at 60℃; for 3h;	Accurately weigh 0.1mol n-decaldehyde and add it to a 50mL round bottom flask.Then add 0.5mol ethanol,0.005mol 3- (7,7-dimethyl-2-oxobicyclo [2.2.1] hept-1-yl) methyl-1- (2,4,6-trimethyl) phenyl-1H- Imidazole-3-ium iodide,0.05mol of cesium carbonate, 150mL of toluene, put on an air balloon, and stir at 60 C for 3h.After the reaction, the reaction solution was cooled to room temperature.It was washed with saturated brine to neutrality, concentrated under reduced pressure, and subjected to column chromatography to obtain ethyl n-decanoate with a yield of 80%.
80%	With C22H29N2O(1+)*I(1-); caesium carbonate; In toluene; at 60℃; for 3h;	General procedure: A three-neck flask was charged with aldehyde 7a-7p(1.0mmol), camphor-based imidazolium salts (5mol%),Cs2CO3(163mg, 0.5mmol), alcohol (5mmol) and 10ml oftoluene in an air atmosphere, then the mixture was stirred for3h at 60C. The reaction mixture was extracted with diethylether (3 × 30ml), concentrated under reduced pressure andthe residue was purified by flash column chromatography onsilica gel (PE (petroleum ether):EA (ethyl acetate) = 20:1)to give the desired product. All products were identified by1H and 13C NMR and in accord with literatures [42-52] (forspectra see Supplementary Data).

Reference： [1]Patent: CN110272344,2019,A .Location in patent: Paragraph 0060; 0075
[2]Catalysis Letters,2020,vol. 150,p. 1812 - 1820

33
[ 112-31-2 ]
[ 122-48-5 ]
trans-10-shogaol [ No CAS ]

Reference： [1]Organic and biomolecular chemistry,2020,vol. 18,p. 1091 - 1094

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P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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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. 112-31-2 ]

Quality Control of [ 112-31-2 ]

Related Doc. of [ 112-31-2 ]

Product Details of [ 112-31-2 ]

Calculated chemistry of of [ 112-31-2 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 112-31-2 ]

Application In Synthesis of [ 112-31-2 ]

[ 112-31-2 ] Synthesis Path-Upstream 1~3

[ 112-31-2 ] Synthesis Path-Downstream 1~33

Related Functional Groups of [ 112-31-2 ]

Aliphatic Chain Hydrocarbons

Aldehydes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 112-31-2 ]