3-Bromo-4-oxo-4-phenylbutanoic acid
Basic information
- CAS
53515-22-3- Standard SMILES
O=C(O)CC(Br)C(=O)c1ccccc1- InChIKey
VPUHMOLSUUYGEJ-UHFFFAOYSA-N- Molecular formula
- C10H9BrO3
- Average molar mass
- 257.08 g/mol
- Monoisotopic mass
- 255.97351
Names & identifiers
- Preferred name
- 3-Bromo-4-oxo-4-phenylbutanoic acid
- IUPAC
- 3-bromo-4-oxo-4-phenylbutanoic acid
- English name
- 3-Bromo-4-oxo-4-phenylbutanoic acid
- Molecular formula
- C10H9BrO3
- Molecular weight
- 257.08
Names & synonyms
3-bromo-4-oxo-4-phenylbutanoic acidRefChem:498717968-152-953515-22-3MFCD000863693-BROMO-4-OXO-4-PHENYLBUTANOICACID3-benzoyl-3-bromo-propionic acidNSC83013SCHEMBL50548023-benzoyl-3-bromo propionic acidVPUHMOLSUUYGEJ-UHFFFAOYSA-NDCA51522
Show more names
β-Bromo-γ-oxobenzenebutanoic acid3-BROMO-4-OXO-4-PHENYL-BUTYRIC ACIDBenzenebutanoic acid, β-bromo-γ-oxo-
|A-Bromo-|A-oxobenzenebutanoic acidNSC-83013SBB101821AKOS000118653AKOS0163400463-bromo-4-oxo-4-phenyl-butanoic acid4K-525Sbeta-Bromo-gamma-oxobenzenebutanoic acid
Database identifiers
- CAS
53515-22-3- PubChem CID
- 256295
- EC Number
- 968-152-9
- Nikkaji
- J2.065.312D
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Melting point
- 121 · 121-124°C
- form
- solid
- color
- Off-white to yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H302+H312+H332-H315
- Precautionary statements
- 280 · P280-P304+P340-P362+P364
- HazardClass
- IRRITANT
- HS Code
- 2918300090 · 2918300090
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2918300090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H319-H335-H302+H312+H332-H315
- Precautionary statements
- P280-P304+P340-P362+P364
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
3 records
Compound notes
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