beta-Bromobenzenepropanoic acid

HCID 226117CAS 15463-91-9
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)CC(Br)c1ccccc1
InChIKey
JQRMHJWFYKSDNQ-UHFFFAOYSA-N
Molecular formula
C9H9BrO2
Average molar mass
229.07 g/mol
Monoisotopic mass
227.97859163

Names & identifiers

Preferred name
beta-Bromobenzenepropanoic acid
IUPAC
3-bromo-3-phenylpropanoic acid
English name
β-Bromo-β-phenylpropionic acid
Molecular formula
C9H9BrO2
Molecular weight
229.07

Names & synonyms

15463-91-9BETA-BROMOBENZENEPROPANOIC ACIDBenzenepropanoic acid, beta-bromo-D7A2B6228PNSC-16255DTXSID501034190RefChem:1079623DTXCID1015188673-Bromo-3-phenylpropanoic acid3-Bromo-3-phenylpropionic acidbeta-Bromohydrocinnamic acidBenzenepropanoic acid, .beta.-bromo-
Show more names
TIMTEC-BB SBB008428-Bromohydrocinnamic Acid2-Bromohydrocinnamic AcidB-BROMOHYDROCINNAMIC ACIDβ-Bromohydrocinnamic Acidβ-Bromobenzenepropanoic acid
.beta.-Bromohydrocinnamic acidHydrocinnamic acid, .beta.-bromo-MFCD00045915b-bromobenzenepropanoic acidb-Bromo-b-phenylpropionic acid3-Bromohydrocinnamic acid?-Bromohydrocinnamic Acidss-Brom-ss-phenylpropionsaure

Database identifiers

CAS
15463-91-9
PubChem CID
226117
DTXSID
DTXSID501034190
UNII
D7A2B6228P
Nikkaji
J133.572C

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
135 · 135-138°C
Boiling point
116.5 · 116.5-117 °C(Press: 3.5 Torr)
Density
1.497 g/cm3 · 1.497 g/cm3(Temp: 25 °C)
pka
3.86 · 3.86±0.10(Predicted)
FDA UNII
7 A2B6228P · D7A2B6228P
EPA Substance Registry System
Benzenepropanoic acid, .beta.-bromo- (15463-91-9)

Safety & regulation

Safety data

risk_code
36/37/38
safety_code
26-36/37/39

Chemistry & industry

Applications

Usesβ-Bromohydrocinnamic Acid is optically active and has been used in the preparation of 3-bromo-2-aryl-2,6,6-trimethyltetrahydropyran.

Suppliers14 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海恩诺生物科技有限公司+86 (21) 6435-5022
Alfa Chemistry1-516-6625404 · [email protected]

Related reactions

1 records
New reaction record

Linked notes

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