Basic information
- CAS
4870-65-9- Standard SMILES
O=C(O)C(Br)c1ccccc1- InChIKey
WAKFRZBXTKUFIW-UHFFFAOYSA-N- Molecular formula
- C8H7BrO2
- Average molar mass
- 215.04 g/mol
- Monoisotopic mass
- 213.96294156
Names & identifiers
- Preferred name
- Bromo(phenyl)acetic acid
- IUPAC
- 2-bromo-2-phenylacetic acid
- English name
- 2-Bromo-2-phenylacetic acid
- Molecular formula
- C8H7BrO2
- Molecular weight
- 215.04
Names & synonyms
4870-65-9Bromo(phenyl)acetic acidbromophenylacetic acidBenzeneacetic acid, .alpha.-bromo-EINECS 225-477-4DTXSID401314228NSC 59241RefChem:570301Benzeneacetic acid, alpha-bromo-DTXCID30869743225-477-42-bromo-2-phenylacetic acid
Show more names
A-BROMOPHENYLACETIC ACID(S)-2-Bromo-2-Phenylacetic AcidDL- NSC 59241α-BromophenyLTIMTEC-BB SBB007654S-2--Bromo -2-phenylLABOTEST-BB LT00455397Phenylbromoacetic acidα-Bromophenylacetic acid
alpha-Bromophenylacetic acidMFCD00004206BROMO-PHENYLACETIC ACID.alpha.-Bromophenylacetic aciddl-.alpha.-Bromophenylacetic acidbromo(phenyl)aceticacidbromo (phenyl)aceticacidbromo (phenyl)acetic acid
Database identifiers
- CAS
4870-65-9- PubChem CID
- 97919
- DTXSID
DTXSID401314228- EC Number
- 225-477-4
- Nikkaji
- J62.848D
Properties
Computed structural properties
- XLogP
- 2.3
- 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
- 141
Physicochemical properties
- Melting point
- 82 · 82-83 °C(lit.)
- Boiling point
- 120 · 120-121 °C(Press: 0.02 Torr)
- Density
- 1.643 · 1.643±0.06 g/cm3(Predicted)
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 1 · pK1: 2.21 (25°C)
- color
- White to Almost white
- InChI
- 1S/C8H7BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)
- InChIKey
- WAKFRZBXTKUFIW-UHFFFAOYSA-N
- SMILES
- OC(=O)C(Br)c1ccccc1
- CAS DataBase Reference
- 4870 · 4870-65-9(CAS DataBase Reference)
- NIST Chemistry Reference
- «ALPHA»-bromophenylacetic acid(4870-65-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzeneacetic acid, .alpha.-bromo-
Bromophenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29163900
- risk_code
- 34-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- target organs
- Respiratory system
Chemistry & industry
Applications
Usesα-Bromophenylacetic acid can be used as a reactant to prepare: Polymandelide by reacting with triethylamine. α-Mercaptophenylacetic acid by treating with sodium hydrosulfide (NaSH·H2O). β-Lactams by reacting with imines in the presence of triphenylphosphine as a mediator.
Uses2-Bromo-2-phenylacetic Acid can be used as an inhibitor of mammalian collagenase and elastase.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
114 records
Compound notes
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