3-Phenylbut-2-enoic acid

HCID 70980
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Basic information

CAS
1199-20-8
Standard SMILES
CC(=CC(=O)O)c1ccccc1
InChIKey
PEXWJYDPDXUVSV-UHFFFAOYSA-N
Molecular formula
C10H10O2
Average molar mass
162.18 g/mol
Monoisotopic mass
162.06807956

Overview

See also: 2-Butenoic acid, 3-phenyl- (annotation moved to).

Names & identifiers

Preferred name
3-Phenylbut-2-enoic acid
IUPAC
3-phenylbut-2-enoic acid
English name
3-Phenylbut-2-enoic acid
Molecular formula
C10H10O2
Molecular weight
162.19

Names & synonyms

3-phenylbut-2-enoic acid3-phenyl-but-2-enoic acidbeta-Methylcinnamic acidss-MethylzimtsaureSCHEMBL582234PEXWJYDPDXUVSV-UHFFFAOYSA-NAKOS016903398F847781B-METHYLCINNAMIC ACIDbeta-Methylcinnamicacid3-Phenyl-2-butenoic acid2-Butenoic acid, 3-phenyl-
Show more names
3-phenylbut-2-enoic acid (E/Z mixture)3-Phenylbut-2-enoic acid (mixture of isomers)

Database identifiers

CAS
1199-20-8
PubChem CID
70980
DTXSID
DTXSID0061614

Properties

Computed structural properties

XLogP
2.5
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
12

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point
98.5 °C · 98.5 °C
Boiling point
125 · 125-170 °C(Press: 20 Torr)
Density
1.119 · 1.119±0.06 g/cm3(Predicted)
form
solid
pka
4 · 4+-.0.10(Predicted)
color
White to off-white

Safety & regulation

Safety data

tsca
TSCA listed
hs_code
2916199590
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H315-H319-H335-H303
Precautionary statements
P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Applications

Uses3-Phenylacetic acid can be used to synthesize 2-disubstituted indoline-3-one compounds.

Suppliers31 total

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
江苏南创化学与生命健康研究院有限公司15720605021

Related reactions

2 records
New reaction record

Compound notes

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