CAS 14348-41-5 3-Bromo-4-hydroxybenzoic acid (HCID 84368)

Overview

3-bromo-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional bromo substituent at position 3. It has a role as a bacterial xenobiotic metabolite and an algal metabolite. It is a monohydroxybenzoic acid and a member of bromobenzenes. It is functionally related to a benzoic acid. It is a conjugate acid of a 3-bromo-4-hydroxybenzoate.

Names & identifiers

Preferred name: 3-Bromo-4-hydroxybenzoic acid
IUPAC: 3-bromo-4-hydroxybenzoic acid
English name: 3-BROMO-4-HYDROXYBENZOIC ACID HYDRATE
Molecular formula: C7H5BrO3
Molecular weight: 217.02

Names & synonyms

3-Bromo-4-hydroxybenzoic acid14348-41-5CHEBI:140241EINECS 238-299-7DTXSID90931899RefChem:93166DTXCID701360599238-299-7MFCD00017547Benzoic acid, 3-bromo-4-hydroxy-3-BROMO-4-HYDROXYBENZOIC ACID HYDRATE3 bromo 4 hydroxybenzoic acid

Show more names

RARECHEM AL BO 0750Safinamide Impurity 423-Bromo-4-Hydroxybenzoic3-BroMo-4-hydroxybenzoic Acid 3-Bromo-4-hydroxybenzoic acid, 98%,3-Bromo-4-hydroxybenzoic acid - [B71982]3-Bromo-4-hydroxybenzoic Acid Hydrate>

3-bromo-4-hydroxy-benzoic acid3-bromanyl-4-oxidanyl-benzoic acid3-Bromo-4-hydroxybenzoic acid, 97%SY007886B2739CS-0157135EN300-11807C21850

Database identifiers

CAS: 14348-41-5
PubChem CID: 84368
DTXSID: DTXSID90931899
ChEBI: CHEBI:140241
EC Number: 238-299-7
Nikkaji: J216.976B

Properties

Computed structural properties

XLogP: 2.1
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

Experimental & physicochemical properties

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 155 · 155-160 °C
Boiling point: 338.9 · 338.9±32.0 °C(Predicted)
Density: 1.861 · 1.861±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: soluble in Methanol
form: powder to crystal
pka: 4.18 · 4.18±0.10(Predicted)
color: White to Almost white
InChI: 1S/C7H5BrO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
InChIKey: XMEQDAIDOBVHEK-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(O)c(Br)c1
CAS DataBase Reference: 14348 · 14348-41-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H318
Precautionary statements: 280 · P280-P301+P312+P330-P305+P351+P338+P310
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-41
Safety Statements: 26 · 26-39
WGK Germany: 3 · 3
HS Code: 2916399090 · 2916399090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2916399090
risk_code: 22-41
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi,Xn
safety_code: 26-39
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H318
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
Precautionary statements: P280-P301+P312+P330-P305+P351+P338+P310

Chemistry & industry

Uses & manufacturing

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Applications

General DescriptionMay contain up to 5.0 wt. % water

Upstream & downstream products

Downstream products

Methyl 3-bromo-4-hydroxybenzoate

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Additional notes · 1 item

DefinitionChEBI: 3-bromo-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional bromo substituent at position 3. It has a role as an algal metabolite and a bacterial xenobiotic metabolite. It is a monohydroxybenzoic acid and a member of bromobenzenes. It is functionally related to a benzoic acid. It is a conjugate acid of a 3-bromo-4-hydroxybenzoate.