[ CAS No. 102-96-5 ] {[proInfo.proName]}

Name: 102-96-5|(2-Nitrovinyl)benzene|95%
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Quality Control of [ 102-96-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 102-96-5 ]

Product Details of [ 102-96-5 ]

CAS No. :	102-96-5	MDL No. :	N/A
Formula :	C₈H₇NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PIAOLBVUVDXHHL-VOTSOKGWSA-N
M.W :	149.15	Pubchem ID :	5284459
Synonyms :

Calculated chemistry of [ 102-96-5 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.64
TPSA :	45.82 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.643 mg/ml ; 0.00431 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.296 mg/ml ; 0.00198 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.11 mg/ml ; 0.0142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Safety of [ 102-96-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 102-96-5 ]

* 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 [ 102-96-5 ]
Downstream synthetic route of [ 102-96-5 ]

[ 102-96-5 ] Synthesis Path-Upstream 1~7

1
[ 13138-21-1 ]
[ 102-96-5 ]
[ 21673-04-1 ]

Reference： [1] Organic Letters, 2018, vol. 20, # 7, p. 2120 - 2124

2
[ 623-73-4 ]
[ 102-96-5 ]
[ 6963-62-8 ]

Reference： [1] Organic and Biomolecular Chemistry, 2009, vol. 7, # 21, p. 4352 - 4354
[2] Journal of the American Chemical Society, 1919, vol. 41, p. 1097
[3] Journal of the American Chemical Society, 1919, vol. 41, p. 1097
[4] Journal of the American Chemical Society, 1919, vol. 41, p. 1097

3
[ 102-96-5 ]
[ 3340-78-1 ]

Reference： [1] Chemical Communications, 2011, vol. 47, # 42, p. 11787 - 11789
[2] Organic and Biomolecular Chemistry, 2012, vol. 10, # 4, p. 835 - 842
[3] Tetrahedron Letters, 2012, vol. 53, # 12, p. 1456 - 1459

4
[ 1072-97-5 ]
[ 102-96-5 ]
[ 4044-98-8 ]

Reference： [1] Advanced Synthesis and Catalysis, 2013, vol. 355, # 6, p. 1065 - 1070

5
[ 1072-98-6 ]
[ 102-96-5 ]
[ 168837-18-1 ]

Reference： [1] Advanced Synthesis and Catalysis, 2013, vol. 355, # 6, p. 1065 - 1070

6
[ 102-96-5 ]
[ 3060-41-1 ]

Reference： [1] New Journal of Chemistry, 2015, vol. 39, # 3, p. 1643 - 1653
[2] Journal of the Brazilian Chemical Society, 2017, vol. 28, # 2, p. 285 - 298

7
[ 102-96-5 ]
[ 137102-30-8 ]

Reference： [1] Synthesis (Germany), 2018, vol. 50, # 7, p. 1430 - 1438

[ 102-96-5 ] Synthesis Path-Downstream 1~88

1
[ 623-73-4 ]
[ 102-96-5 ]
[ 6963-62-8 ]

Reference： [1]Organic and Biomolecular Chemistry,2009,vol. 7,p. 4352 - 4354
[2]Journal of the American Chemical Society,1919,vol. 41,p. 1097
[3]Journal of the American Chemical Society,1919,vol. 41,p. 1097
[4]Journal of the American Chemical Society,1919,vol. 41,p. 1097

2
[ 75-15-0 ]
[ 102-96-5 ]
[ 353-07-1 ]
[ 50368-36-0 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1973,p. 944 - 960

3
[ 102-96-5 ]
[ 4921-62-4 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1989,vol. 25,p. 588
Zhurnal Organicheskoi Khimii,1989,vol. 25,p. 653 - 654

4
[ 102-96-5 ]
[ 13412-12-9 ]
[ 117648-80-3 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1988,vol. 27,p. 537 - 541

5
[ 7647-01-0 ]
[ 102-96-5 ]
[ 4755-72-0 ]
[ 7803-49-8 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1884,vol. 225,p. 321

6
[ 33588-64-6 ]
[ 102-96-5 ]
[ 307973-61-1 ]

Reference： [1]Archiv der Pharmazie,2000,vol. 333,p. 287 - 292

7
[ 102-96-5 ]
[ 170384-29-9 ]
[ 1088434-15-4 ]
[ 1088434-16-5 ]
C₁₆H₂₂N₂O₅ [ No CAS ]

Reference： [1]Chemical Communications,2008,p. 4694 - 4696

8
[ 102-96-5 ]
[ 25163-98-8 ]
[ 1115264-80-6 ]
(+)-4-isobutyl-2-(2-nitro-1-phenylethyl)-2-phenyloxazol-5(2H)-one [ No CAS ]
(-)-4-isobutyl-2-(2-nitro-1-phenylethyl)-2-phenyloxazol-5(2H)-one [ No CAS ]

Reference： [1]Chemistry - A European Journal,2008,vol. 14,p. 10958 - 10966

9
[ 5585-96-6 ]
[ 102-96-5 ]
[ 1207551-45-8 ]

Reference： [1]Molecules,2009,vol. 14,p. 3952 - 3963

10
[ 102-96-5 ]
[ 29124-57-0 ]
(R)-6-bromo-3-nitro-2-phenyl-1,2-dihydroquinoline [ No CAS ]
(S)-6-bromo-3-nitro-2-phenyl-1,2-dihydroquinoline [ No CAS ]

Reference： [1]Chemistry - An Asian Journal,2009,vol. 4,p. 1834 - 1838

11
[ 1075-34-9 ]
[ 102-96-5 ]
[ 1227380-58-6 ]

Reference： [1]Tetrahedron,2010,vol. 66,p. 2981 - 2986

12
[ 102-96-5 ]
[ 2120-70-9 ]
[ 1260249-97-5 ]
4-nitro-3-phenyl-2-(phenyloxy)butanal [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2010,p. 6430 - 6435

13
[ 138555-58-5 ]
[ 102-96-5 ]
C₁₇H₁₆BrNO₃ [ No CAS ]

Reference： [1]Chemical Communications,2011,vol. 47,p. 3828 - 3830

14
[ 138555-58-5 ]
[ 102-96-5 ]
[ 1296869-87-8 ]

Reference： [1]Chemical Communications,2011,vol. 47,p. 3828 - 3830

15
[ 138555-58-5 ]
[ 102-96-5 ]
[ 1296869-76-5 ]

Reference： [1]Chemical Communications,2011,vol. 47,p. 3828 - 3830

16
[ 848821-58-9 ]
[ 102-96-5 ]
[ 123-72-8 ]
C₃₂H₄₀N₂O₃Si [ No CAS ]
[ 1310420-08-6 ]
[ 384354-59-0 ]

Reference： [1]Helvetica Chimica Acta,2011,vol. 94,p. 719 - 745

17
[ 848821-58-9 ]
[ 102-96-5 ]
[ 590-86-3 ]
[ 1310420-09-7 ]

Reference： [1]Helvetica Chimica Acta,2011,vol. 94,p. 719 - 745

18
[ 102-96-5 ]
[ 10199-68-5 ]

Reference： [1]Organic Letters,2011,vol. 13,p. 4016 - 4019

19
[ 2199-49-7 ]
[ 102-96-5 ]
ethyl 4-methyl-5-(2-nitro-1-phenylethyl)-1H-pyrrole-3-carboxylate [ No CAS ]

Reference： [1]Chemistry - A European Journal,2011,vol. 17,p. 11127 - 11130

20
[ 93614-80-3 ]
[ 102-96-5 ]
[ 590-86-3 ]
3-isopropyl-5-nitro-4-phenyl-6-m-tolylcyclohex-1-enecarbaldehyde [ No CAS ]
[ 1357629-29-8 ]

Yield	Reaction Conditions	Operation in experiment
51%	With (S)-2-(dithiophen-2-yl(trimethylsilyloxy)methyl)pyrrolidine; Boc-D-Phg-OH; sodium 4-dodecylbenzenesulfonate; In water; at 0 - 40℃; for 49h;	General procedure: To a solution of catalyst (S)-7 (33.7 mg, 0.1 mmol), Boc-d-Phg-OH (25.1 mg, 0.1 mmol), SDBS (17.4 mg, 0.05 mmol), and nitroalkene 2 (0.5 mmol, 1.0 equiv) in water (1 mL) were added subsequently under stirring aldehyde 1 (0.6 mmol, 1.2 equiv) and alpha,beta-unsaturated aldehyde 3 (0.75 mmol, 1.5 equiv) at 0 C. After 1 h, the solution was allowed to warm to 40 C, and stirred until complete conversion of the starting materials (48-72 h). The reaction was then quenched by adding saturated NaHCO3, and the resulting mixture was extracted with ethyl acetate. The combined organic layers were dried over Na2SO4 and concentrated. Purification by flash column chromatography (silica gel, ethyl acetate/petroleum ether, 1:10) afforded adduct 4.

Reference： [1]Tetrahedron Asymmetry,2011,vol. 22,p. 2018 - 2023

21
[ 93614-80-3 ]
[ 102-96-5 ]
[ 590-86-3 ]
rac-(3S,4S,5R,6R)-3-isopropyl-5-nitro-4-phenyl-6-m-tolylcyclohex-1-enecarbaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With alpha,alpha-diphenyl-2-pyrrolidinemethanol trimethylsilyl ether; Boc-D-Phg-OH; sodium 4-dodecylbenzenesulfonate; In water; at 0 - 40℃; for 49h;	General procedure: To a solution of catalyst (S)-7 (33.7 mg, 0.1 mmol), Boc-d-Phg-OH (25.1 mg, 0.1 mmol), SDBS (17.4 mg, 0.05 mmol), and nitroalkene 2 (0.5 mmol, 1.0 equiv) in water (1 mL) were added subsequently under stirring aldehyde 1 (0.6 mmol, 1.2 equiv) and alpha,beta-unsaturated aldehyde 3 (0.75 mmol, 1.5 equiv) at 0 C. After 1 h, the solution was allowed to warm to 40 C, and stirred until complete conversion of the starting materials (48-72 h). The reaction was then quenched by adding saturated NaHCO3, and the resulting mixture was extracted with ethyl acetate. The combined organic layers were dried over Na2SO4 and concentrated. Purification by flash column chromatography (silica gel, ethyl acetate/petroleum ether, 1:10) afforded adduct 4.

Reference： [1]Tetrahedron Asymmetry,2011,vol. 22,p. 2018 - 2023

22
[ 138555-58-5 ]
[ 102-96-5 ]
[ 590-86-3 ]
6-(2-bromophenyl)-3-isopropyl-5-nitro-4-phenylcyclohex-1-enecarbaldehyde [ No CAS ]
[ 1357629-28-7 ]

Yield	Reaction Conditions	Operation in experiment
56%	With (S)-2-(dithiophen-2-yl(trimethylsilyloxy)methyl)pyrrolidine; Boc-D-Phg-OH; sodium 4-dodecylbenzenesulfonate; In water; at 0 - 40℃; for 49h;	General procedure: To a solution of catalyst (S)-7 (33.7 mg, 0.1 mmol), Boc-d-Phg-OH (25.1 mg, 0.1 mmol), SDBS (17.4 mg, 0.05 mmol), and nitroalkene 2 (0.5 mmol, 1.0 equiv) in water (1 mL) were added subsequently under stirring aldehyde 1 (0.6 mmol, 1.2 equiv) and alpha,beta-unsaturated aldehyde 3 (0.75 mmol, 1.5 equiv) at 0 C. After 1 h, the solution was allowed to warm to 40 C, and stirred until complete conversion of the starting materials (48-72 h). The reaction was then quenched by adding saturated NaHCO3, and the resulting mixture was extracted with ethyl acetate. The combined organic layers were dried over Na2SO4 and concentrated. Purification by flash column chromatography (silica gel, ethyl acetate/petroleum ether, 1:10) afforded adduct 4.

Reference： [1]Tetrahedron Asymmetry,2011,vol. 22,p. 2018 - 2023

23
[ 138555-58-5 ]
[ 102-96-5 ]
[ 590-86-3 ]
rac-(3S,4S,5R,6S)-6-(2-bromophenyl)-3-isopropyl-5-nitro-4-phenylcyclohex-1-enecarbaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With alpha,alpha-diphenyl-2-pyrrolidinemethanol trimethylsilyl ether; Boc-D-Phg-OH; sodium 4-dodecylbenzenesulfonate; In water; at 0 - 40℃; for 49h;	General procedure: To a solution of catalyst (S)-7 (33.7 mg, 0.1 mmol), Boc-d-Phg-OH (25.1 mg, 0.1 mmol), SDBS (17.4 mg, 0.05 mmol), and nitroalkene 2 (0.5 mmol, 1.0 equiv) in water (1 mL) were added subsequently under stirring aldehyde 1 (0.6 mmol, 1.2 equiv) and alpha,beta-unsaturated aldehyde 3 (0.75 mmol, 1.5 equiv) at 0 C. After 1 h, the solution was allowed to warm to 40 C, and stirred until complete conversion of the starting materials (48-72 h). The reaction was then quenched by adding saturated NaHCO3, and the resulting mixture was extracted with ethyl acetate. The combined organic layers were dried over Na2SO4 and concentrated. Purification by flash column chromatography (silica gel, ethyl acetate/petroleum ether, 1:10) afforded adduct 4.

Reference： [1]Tetrahedron Asymmetry,2011,vol. 22,p. 2018 - 2023

24
[ 15933-07-0 ]
[ 102-96-5 ]
(3S,4S)-ethyl 3-methyl-5-nitro-2-oxo-4-phenylpentanoate [ No CAS ]
(3S,4R)-ethyl 3-methyl-5-nitro-2-oxo-4-phenylpentanoate [ No CAS ]
(3S,4R)-ethyl 3-methyl-5-nitro-2-oxo-4-phenylpentanoate [ No CAS ]
[ 1370356-34-5 ]

Reference： [1]Advanced Synthesis and Catalysis,2012,vol. 354,p. 563 - 568

25
[ 848821-58-9 ]
[ 102-96-5 ]
[ 590-86-3 ]
C₃₁H₃₈N₂O₃Si [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2012,vol. 134,p. 6741 - 6750

26
[ 102-96-5 ]
[ 68359-57-9 ]
[ 77287-34-4 ]
[ 108-59-8 ]
6-(4-fluoro-3-phenoxyphenyl)-5-nitro-4-phenylpiperidin-2-one [ No CAS ]

Reference： [1]Synlett,2012,vol. 23,p. 2255 - 2260

27
[ 102-96-5 ]
[ 52787-14-1 ]
C₁₉H₁₉NO₆ [ No CAS ]

Reference： [1]Letters in Organic Chemistry,2012,vol. 9,p. 572 - 576

28
[ 102-96-5 ]
[ 76469-88-0 ]
C₁₈H₁₆N₂O₄ [ No CAS ]

Reference： [1]Letters in Organic Chemistry,2012,vol. 9,p. 572 - 576

29
[ 876-31-3 ]
[ 102-96-5 ]
C₁₇H₁₃N₃O₂ [ No CAS ]

Reference： [1]Letters in Organic Chemistry,2012,vol. 9,p. 572 - 576

30
[ 15799-79-8 ]
[ 102-96-5 ]
[ 107-02-8 ]
(1S,2S,6S)-6-(4-(dimethylamino)-2-methoxybenzyl)-2-nitro-1,2,3,6-tetrahydro-[1,1'-biphenyl]-4-carbaldehyde [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2013,vol. 355,p. 847 - 852

31
[ 15799-79-8 ]
[ 102-96-5 ]
[ 107-02-8 ]
(1R,2R,6R)-6-(4-(dimethylamino)-2-methoxybenzyl)-2-nitro-1,2,3,6-tetrahydro-[1,1'-biphenyl]-4-carbaldehyde [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2013,vol. 355,p. 847 - 852

32
[ 15799-79-8 ]
[ 102-96-5 ]
[ 104-55-2 ]
[ 107-02-8 ]
(1'S,2'R,3'R,6'S)-6'-(4-(dimethylamino)-2-methoxybenzyl)-2'-nitro-1',2',3',6'-tetrahydro-[1,1':3',1''-terphenyl]-4'-carbaldehyde [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2013,vol. 355,p. 847 - 852

33
[ 15799-79-8 ]
[ 102-96-5 ]
[ 104-55-2 ]
[ 107-02-8 ]
(1'R,2'S,3'S,6'R)-6'-(4-(dimethylamino)-2-methoxybenzyl)-2'-nitro-1',2',3',6'-tetrahydro-[1,1':3',1''-terphenyl]-4'-carbaldehyde [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2013,vol. 355,p. 847 - 852

34
[ 1072-97-5 ]
[ 102-96-5 ]
[ 4044-98-8 ]

Reference： [1]Advanced Synthesis and Catalysis,2013,vol. 355,p. 1065 - 1070

35
[ 848821-58-9 ]
[ 39493-21-5 ]
[ 102-96-5 ]
[ 1309664-92-3 ]
C₃₁H₃₇⁽²⁾HN₂O₃Si [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2013,vol. 96,p. 799 - 852

36
[ 928782-97-2 ]
[ 102-96-5 ]
[ 123-54-6 ]
C₂₇H₂₀ClNO [ No CAS ]