CAS 398119-27-2 3-Bromo-5-formylbenzoic acid (HCID 22320796)

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Basic information

CAS: 398119-27-2
Standard SMILES: O=Cc1cc(Br)cc(C(=O)O)c1
InChIKey: NQFXEXFUWOVHGW-UHFFFAOYSA-N
Molecular formula: C8H5BrO3
Average molar mass: 229.03 g/mol

Names & identifiers

Preferred name: 3-Bromo-5-formylbenzoic acid
IUPAC: 3-bromo-5-formylbenzoic acid
English name: 3-BroMo-5-forMyl-benzoic acid
Molecular formula: C8H5BrO3
Molecular weight: 229.03

Names & synonyms

3-BROMO-5-FORMYLBENZOIC ACID398119-27-2RefChem:498920814-636-93-Bromo-5-formyl-benzoic acidBenzoic acid, 3-bromo-5-formyl-MFCD225443713-BROMO-5-FORMYLBENZOICACID5-bromo-3-formylbenzoic acid3-Formyl-5-bromobenzoic acid3-formyl-5-bromo-benzoic acidSCHEMBL1175057

Show more names

3-formyl-5-bromobenzenemacetic acid

NQFXEXFUWOVHGW-UHFFFAOYSA-NYQA11927AKOS024226827AB77711PS-11636SY219544DB-339235CS-0179637

Database identifiers

CAS: 398119-27-2
PubChem CID: 22320796
EC Number: 814-636-9

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 193

Physicochemical properties

Boiling point: 377.9 · 377.9±32.0 °C(Predicted)
Density: 1.764 · 1.764±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
form: powder
pka: 3.46 · 3.46±0.10(Predicted)
color: Faint brown
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2918300090 · 2918300090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.