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3-[1,1′-Biphenyl]-4-yl-2-propenoic acid

3-[1,1′-Biphenyl]-4-yl-2-propenoic acid structure

CAS No:
13026-23-8
Formula:
C15H12O2
Chemical Name:
3-[1,1′-Biphenyl]-4-yl-2-propenoic acid
Synonyms:
2-Propenoic acid,3-[1,1′-biphenyl]-4-yl-;Cinnamic acid,p-phenyl-;3-[1,1′-Biphenyl]-4-yl-2-propenoic acid;4-Phenylcinnamic acid;[1,1′-Biphenyl]-4-acrylic acid;p-Phenylcinnamic acid;3-Biphenyl-4-ylacrylic acid;3-(1,1′-Biphenyl-4-yl)acrylic acid
Categories:
Flavors and Fragrances > Synthetic Fragrances

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3-[1,1′-Biphenyl]-4-yl-2-propenoic acid Basic Attributes

Molecular Weight：

224.25

Exact Mass：

224.25

BRN：

1955124

EC Number：

235-888-0

HScode：

2916399090

Characteristics

PSA：

37.3

XLogP3：

3.8

Density：

1.178±0.06 g/cm3(Predicted)

Melting Point：

225 °C

Boiling Point：

412.9±24.0 °C(Predicted)

Refractive Index：

1.636

Water Solubility：

Slightly soluble in water.

Vapor Pressure：

1.47E-07mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

Transport codes：

UN 3077 9 / PGIII

wgk germany：

hazard class code：

22-51/53

safety instructions：

22-24/25-61

Marks：

Xi,N,Xn

Hazard note：

Irritant

Precautionary statement(s)：

P264, P270, P273, P280, P301+P312, P305+P351+P338, P330, P337+P313, P391, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (90.48%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P273, P280, P301+P312, P305+P351+P338, P330, P337+P313, P391, and P501|Aggregated GHS information provided by 42 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-[1,1′-Biphenyl]-4-yl-2-propenoic acid Use and Manufacturing

General procedure: To a mixture of an aldehyde (0.1 mol) and acetic acid(0.1 mol) in dichloromethane (15 mL) was added TiClGeneral procedure: A solution of suitably substituted carbaldehyde (200mmol), propenedioic acid (20.8g, 200mmol) in pyridine (10mL, 120mmol) and piperidine (1mL) was warmed at reflux for 2h. The resultant solution was poured into 2M HCl aq. and cooled to room temperature. The solid was filtered, washed with water and recrystallized in ethanol/waterStep 2: To a suspension of 3-biphenyl-4-yl-acrylic acid methyl ester (9.384 g, 39.38 mmol) in THF (120 ml) and MeOH (80 ml) was added 1N KOH (79 ml) and the mixture refluxed. After 3 h, heating was stopped. The reaction mixture was concentrated to about 50 ml, diluted with water (200 ml) and acidified with 2N HCl (80 ml). EtOAc (1000 ml) was added and the whole mixture heated to boiling to dissolve all solids. After cooling, the layers were separated and the organic layer washed with 1N HCl (2.x.70 ml), water (3.x.70 ml), brine (2.x.50 ml), dried over Na

Computed Properties

Molecular Weight:224.25
XLogP3:3.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:224.083729621
Monoisotopic Mass:224.083729621
Topological Polar Surface Area:37.3
Heavy Atom Count:17
Complexity:269
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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4-Phenylcinnamic acid

CAS No.: 13026-23-8

Content: 99.00%

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Guide of 3-[1,1′-Biphenyl]-4-yl-2-propenoic acid

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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3-[1,1′-Biphenyl]-4-yl-2-propenoic acid

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