2-Bromo-5-methoxybenzoic acid (HCID 89906)

Names & identifiers

Preferred name: 2-Bromo-5-methoxybenzoic acid
IUPAC: 2-bromo-5-methoxybenzoic acid
English name: 2-BROMO-5-METHOXYBENZOIC ACID
Molecular formula: C8H7BrO3
Molecular weight: 231.04

Names & synonyms

2-Bromo-5-methoxybenzoic acid22921-68-2EINECS 245-329-2DTXSID80177466RefChem:466881DTXCID9099957245-329-2Benzoic acid, 2-bromo-5-methoxy-MFCD000202142-Bromo-5-methoxybenzoicacid5-Methoxy-2-bromobenzoic acid2-bromo-5-methoxy-benzoic acid

Show more names

RARECHEM AL BE 11112-Bromo-5-methoxybenzoic Acid >2-Bromo-5-methoxybenzoic acid,97%2-BROMO-5-METHOXYBENZOIC ACID 98%2-Bromo-5-methoxybenzoic acid, 98+%2-Bromo-5-methoxybenzoic acid (ACI)4-Bromo-3-carboxyanisole, 6-Bromo-m-anisic acid

SCHEMBL2272382-bromo-5-methoxy benzoic acidSTR034866-Bromo-m-anisic acid2-Bromo-5-methoxybenzoic acid, 98%AKOS000120615EN300-210646-Bromo-m-anisic Acid; 2-Bromo-5-(methyloxy)benzoic acid; 2-Bromo-5-methoxybenzoic acid;

Database identifiers

CAS: 22921-68-2
PubChem CID: 89906
DTXSID: DTXSID80177466
EC Number: 245-329-2
Nikkaji: J267.213H

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 157 · 157-159 °C (lit.)
Boiling point: 337.8 · 337.8±27.0 °C(Predicted)
Density: 1.625 · 1.625±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, DMSO, Methanol
form: Solid
pka: 2.73 · 2.73±0.10(Predicted)
color: White to Off-White
BRN: 639763 · 639763
InChI: InChI=1S/C8H7BrO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: ODHJOROUCITYNF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(OC)=CC=C1Br
CAS DataBase Reference: 22921 · 22921-68-2(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-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (55.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 18 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 11-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22617

Hazard Classes and CategoriesAcute Tox. 4 (55.6%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29189900
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
REACH Registrations: Active
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 3 items

Uses2-Bromo-5-methoxybenzoic Acid, is an intermediate in the synthesis of more complex pharmaceutical and biologically active compounds. It is used in the synthesis of benzylisothioureas as potent divalent metal transporter 1 (DMT1) inhibitors.

Uses2-Bromo-5-methoxybenzoic acid is suitable for use in the syntheses of urolithin derivatives. It may be used in the synthesis of the following:substituted aminobenzacridines8-chloro-2-methoxydibenzo[b,f]thiepin-10(11H)-one and its 3-methoxy derivativeisoindolinone derivatives

General Description2-Bromo-5-methoxybenzoic acid is a benzoic acid derivative. Synthesis of 2-bromo-5-methoxybenzoic acid and its characterization by HNMR has been reported.