CAS 140472-69-1 3-Bromo-5-hydroxybenzoic acid (HCID 15735511)

Substructure search Find similar structures

Basic information

CAS: 140472-69-1
Standard SMILES: O=C(O)c1cc(O)cc(Br)c1
InChIKey: WGIBEMRBLBGETQ-UHFFFAOYSA-N
Molecular formula: C7H5BrO3
Average molar mass: 217.02 g/mol
Monoisotopic mass: 215.94221

Names & identifiers

Preferred name: 3-Bromo-5-hydroxybenzoic acid
IUPAC: 3-bromo-5-hydroxybenzoic acid
English name: 3-BROMO-5-HYDROXYBENZOIC ACID
Molecular formula: C7H5BrO3
Molecular weight: 217.02

Names & synonyms

3-Bromo-5-hydroxybenzoic acid140472-69-1DTXSID10577677RefChem:277584DTXCID70528448628-949-1MFCD06797980Benzoic acid, 3-bromo-5-hydroxy-3-BROMO-5-HYDROXYBENZOICACID3-bromo-5-hydroxy benzoic acid3-bromo-5-hydroxy-benzoic acid5-hydroxy-3-bromo-benzoic acid

Show more names

5-Hydroxy-3-bromobenzoic acid3-BroMo-5-hydroxybenzoic acid 97%

CHEMBL2146909BDBM503918153-Bromo-5-hydroxybenzoic acid, 97%AKOS015834264CS-W014828AB29744AS-19422B4740

Database identifiers

CAS: 140472-69-1
PubChem CID: 15735511
DTXSID: DTXSID10577677
ChEMBL: CHEMBL2146909
EC Number: 628-949-1

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 160

Physicochemical properties

Melting point: 237 · 237-241 °C
Boiling point: 388.1 · 388.1±32.0 °C(Predicted)
Density: 1.861 · 1.861±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 3.69 · 3.69±0.10(Predicted)
color: White to Light yellow to Light orange
InChI: InChI=1S/C7H5BrO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,(H,10,11)
InChIKey: WGIBEMRBLBGETQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(O)=CC(Br)=C1
CAS DataBase Reference: 140472 · 140472-69-1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06,GHS09
Signal word: Danger

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (95.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H400 (97.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (95.3%)；Aquatic Acute 1 (97.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2918290090
risk_code: 22-50
Signal word: Danger
Symbol(GHS): GHS06,GHS09
hazard_code: Xn,N
safety_code: 61
hazard_class: 9
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
Hazard statements

Chemistry & industry

Applications · 2 items

Description3-Bromo-5-hydroxybenzoic acid is a polyfunctional benzoic acid compound. Its molecular structure contains a hydroxyl group, a carboxyl group and a bromine atom, which are key to the substance’s high chemical reactivity; it can be used in various chemical reaction systems, including substitution, transposition and esterification. Furthermore, it can serve as a pharmaceutical intermediate in the preparation of active substances such as Cbl-b inhibitors.

Uses3-Bromo-5-hydroxybenzoic acid is a carboxylic acid derivative and is used in organic synthesis.