2-Bromophenylacetic acid
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Basic information
- CAS
18698-97-0- Standard SMILES
O=C(O)Cc1ccccc1Br- InChIKey
DWXSYDKEWORWBT-UHFFFAOYSA-N- Molecular formula
- C8H7BrO2
- Average molar mass
- 215.04 g/mol
- Monoisotopic mass
- 213.96294156
Names & identifiers
- Preferred name
- 2-Bromophenylacetic acid
- IUPAC
- 2-(2-bromophenyl)acetic acid
- English name
- 2-Bromophenylacetic acid
- Molecular formula
- C8H7BrO2
- Molecular weight
- 215.04
Names & synonyms
2-Bromophenylacetic acid18698-97-0Benzeneacetic acid, 2-bromo-EINECS 242-509-2DTXSID1075149RefChem:467295DTXCID5035903242-509-22-(2-bromophenyl)acetic acido-Bromophenylacetic acid(2-bromophenyl)acetic acidMFCD00004314
Show more names
2-BromophenyLTIMTEC-BB SBB006626RARECHEM AL BO 0109omophenylacetic acidLABOTEST-BB LT00454446(2-Bromphenyl)essigsure
ortho-bromophenylacetic acid(2-bromo-phenyl)-acetic acid2-(2-bromophenyl)-acetic acid2-Bromophenylacetic acid, 99%2-Bromophenylaceticacid2-Bromobenzeneacetic acid2-Bromobenzeneacetic Acid; o-Bromophenylacetic Acid2-bromo-phenylacetic acid
Database identifiers
- CAS
18698-97-0- PubChem CID
- 87754
- DTXSID
DTXSID1075149- ChEMBL
CHEMBL5400820- UNII
- ET8T4B2RZF
- EC Number
- 242-509-2
- Nikkaji
- J27.550F
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- 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
Physicochemical properties
- Melting point
- 104 · 104-106 °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
- Very faint turbidity in methanol.
- pka
- 1 · pK1: 4.054 (25°C)
- form
- Crystalline Powder, Crystals and/or Chunks
- color
- White to light beige
- BRN
- 2250655 · 2250655
- InChI
- InChI=1S/C8H7BrO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)
- InChIKey
- DWXSYDKEWORWBT-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC=CC=C1Br
- CAS DataBase Reference
- 18698 · 18698-97-0(CAS DataBase Reference)
- EPA Substance Registry System
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (10%): 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 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzeneacetic acid, 2-bromo-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1B (10%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29163990
- 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-H335
- Precautionary statements
Chemistry & industry
Applications
UsesEmployed as a pharmaceutical intermediate. It is also used in organic synthesis.
Uses2-Bromophenylacetic acid has been used:as starting reagent in the synthesis of 8-methoxy-2-tetralonein the preparation of di-and tri-substituted 2-oxopiperazines on solid support
Preparation methods
Preparation2-Bromophenylacetic acid can be produced by removing the sulfonic acid group through the bromination of p-sulfonophenylacetic acid and the hydrolysis of 2-bromo-4-sulfonophenylacetic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
225 records
Compound notes
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