3-(4-Bromobenzoyl)propionic acid

HCID 80646CAS 6340-79-0

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Basic information

Standard SMILES: O=C(O)CCC(=O)c1ccc(Br)cc1
InChIKey: ZODFRCZNTXLDDW-UHFFFAOYSA-N
Molecular formula: C10H9BrO3
Average molar mass: 257.08 g/mol
Monoisotopic mass: 255.97350625

Names & identifiers

Preferred name: 3-(4-Bromobenzoyl)propionic acid
IUPAC: 4-(4-bromophenyl)-4-oxobutanoic acid
English name: 3-(4-BROMOBENZOYL)PROPIONIC ACID
Molecular formula: C10H9BrO3
Molecular weight: 257.08

Names & synonyms

3-(4-Bromobenzoyl)propionic acidEINECS 228-732-8NSC 51068DTXSID70212815RefChem:492664DTXCID00135306228-732-86340-79-04-(4-Bromophenyl)-4-oxobutanoic acidMFCD000165633-(p-Bromobenzoyl)propionic acid4-(4-BROMOPHENYL)-4-OXOBUTYRIC ACID

Show more names

TIMTEC-BB SBB0009563-(4-Bromobenzoyl)propionicAciβ-(4-Bromophenyl)propionic acid3-(4-Bromobenzoyl)propanoic acidγ-Oxo-4-bromobenzenebutyric acid4-Bromo-γ-oxobenzenebutanoic acid

4-(4-bromophenyl)-4-oxo-butyric acid4-(4-bromophenyl)-4-oxo-butanoic acid3-(4bromobenzoyl)propionic acid3-(4-Bromobenzoyl)propionicAcidNSC51068Enamine_004082AM200409184-(4-Bromophenyl)-4-oxo

Database identifiers

CAS: 6340-79-0
PubChem CID: 80646
DTXSID: DTXSID70212815
ChEMBL: CHEMBL510918
EC Number: 228-732-8
Nikkaji: J206.943A

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 219

Experimental & physicochemical properties

LogP2.28

Physicochemical properties

Melting point: 148 · 148-152 °C (lit.)
Boiling point: 147 · 147-150 °C
Density: 1.5943 · 1.5943 (rough estimate)
refractive index: 1.462 · 1.4620 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Shiny Crystalline Flakes or Powder
pka: 4.44 · 4.44±0.17(Predicted)
color: White to light beige
BRN: 2104410 · 2104410
InChI: InChI=1S/C10H9BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey: ZODFRCZNTXLDDW-UHFFFAOYSA-N
SMILES: C1(C=CC(Br)=CC=1)C(=O)CCC(=O)O
CAS DataBase Reference: 6340 · 6340-79-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 29183000 · 29183000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.