2-Bromo-3-phenylpropanoic acid

HCID 167544
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Basic information

CAS
16503-53-0
Standard SMILES
O=C(O)C(Br)Cc1ccccc1
InChIKey
WDRSCFNERFONKU-UHFFFAOYSA-N
Molecular formula
C9H9BrO2
Average molar mass
229.07 g/mol
Monoisotopic mass
227.97859163

Overview

structure given in first source

Names & identifiers

Preferred name
2-Bromo-3-phenylpropanoic acid
IUPAC
2-bromo-3-phenylpropanoic acid
English name
2-BROMO-3-PHENYL-PROPIONIC ACID
Molecular formula
C9H9BrO2
Molecular weight
229.07

Names & synonyms

2-bromo-3-phenylpropanoic acid16503-53-02-Bromo-3-phenylpropionic acid2-BPPDTXSID20937026Benzenepropanoic-beta-14C acid, alpha-bromo-RefChem:85687DTXCID701007359831-721-62-bromo-3-phenyl-propionic acidMFCD00461796Benzenepropanoic acid, alpha-bromo-
Show more names
2-bromo-3-phenylpropanoicaciHydrocinnamicacid, a-bromo- (6Benzenepropanoic acid, a-bromo-Benzenepropanoic acid, α-bromo-Benzenepropanoic acid, α-?bromo-2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid diethyl ester
2-bromo-3-phenylpropanoicacidAKOS015917426AS-60614SY103074EN300-125704(S)-2-BROMO-3-PHENYLPROPIONICACID(S)-2-bromo-3-phenylpropanoic acidBromhydrozimtsaure

Database identifiers

CAS
16503-53-0
PubChem CID
167544
DTXSID
DTXSID20937026
EC Number
831-721-6
Nikkaji
J523.197C

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
12

Physicochemical properties

Melting point
52 °C · 52°C
Boiling point
215.8 °C · 215.8°C (rough estimate)
Density
1.4921 · 1.4921 (rough estimate)
refractive index
1.5627 · 1.5627 (estimate)
storage temp.
2 · 2-8°C
pka
2.82 · 2.82±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P305+P351+P338

Chemistry & industry

Suppliers36 total

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

Related reactions

20 records
New reaction record

Compound notes

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