Basic information
- Standard SMILES
O=C(O)Cc1cccc(Br)c1- InChIKey
KYNNBXCGXUOREX-UHFFFAOYSA-N- Molecular formula
- C8H7BrO2
- Average molar mass
- 215.04 g/mol
- Monoisotopic mass
- 213.96294156
Names & identifiers
- Preferred name
- (3-Bromophenyl)acetic acid
- IUPAC
- 2-(3-bromophenyl)acetic acid
- English name
- 3-Bromophenylacetic acid
- Molecular formula
- C8H7BrO2
- Molecular weight
- 215.04
Names & synonyms
3-Bromophenylacetic acid1878-67-7(3-Bromophenyl)acetic acidBenzeneacetic acid, 3-bromo-EINECS 217-522-1DTXSID0075152RefChem:400000DTXCID3035927217-522-12-(3-bromophenyl)acetic acidM-BROMOPHENYLACETIC ACIDMFCD00004330
Show more names
RARECHEM AL BO 0120Between broMine acid3-Bromobenzeneacetic acid(3-bromophenyl)acric acid3-Bromophenylacetic Acid >243-Bromo benzeneacetic acid
(m-Bromophenyl)acetic Acid; 2-(3-Bromophenyl)acetic Acid; 3-Bromobenzeneacetic Acid;3-bromo-phenylacetic acid3-bromophenyl acetic acidmeta-bromophenylacetic acid3-bromo-phenyl acetic acid3-bromo-phenyl-acetic acid6QF7XW7X4J(3-bromo-phenyl)acetic acid
Database identifiers
- CAS
1878-67-7- PubChem CID
- 74653
- DTXSID
DTXSID0075152- ChEMBL
CHEMBL139276- UNII
- 6QF7XW7X4J
- EC Number
- 217-522-1
- Nikkaji
- J199.693B
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 147
Experimental & physicochemical properties
LogP2.37
Physicochemical properties
- Melting point
- 98 · 98-102 °C (lit.)
- Boiling point
- 252.95 °C · 252.95°C (rough estimate)
- Density
- 1.5313 · 1.5313 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO, Methanol
- form
- Crystalline Powder or Needles
- pka
- 4.12 · 4.12±0.10(Predicted)
- color
- White
- BRN
- 2045104 · 2045104
- InChI
- InChI=1S/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
- InChIKey
- KYNNBXCGXUOREX-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC=CC(Br)=C1
- CAS DataBase Reference
- 1878 · 1878-67-7(CAS DataBase Reference)
- NIST Chemistry Reference
- 3 · 3-Bromophenylacetic acid(1878-67-7)
- EPA Substance Registry System
- 3 · 3-Bromophenylacetic acid (1878-67-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29163900 · 29163900
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.
Danger
H314 (16.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (16.7%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29163900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses3-Bromophenylacetic Acid is a halo substituted phenylacetic acid with anti oxidative properties. 3-Bromophenylacetic Acid has been shown to inhibit penicillin biosynthetic enzymes.
Uses3-Bromophenylacetic acid was used in the preparation of 3-bromophenylacetaldehyde by di-isobutyl aluminum hydride (DIBAL) reduction.
Upstream & downstream products
Upstream raw materials
Downstream products
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