4-Bromocatechol

HCID 28487CAS 17345-77-6

Substructure search Find similar structures

Basic information

Standard SMILES: Oc1ccc(Br)cc1O
InChIKey: AQVKHRQMAUJBBP-UHFFFAOYSA-N
Molecular formula: C6H5BrO2
Average molar mass: 189.01 g/mol
Monoisotopic mass: 187.9472915

Overview

4-Bromocatechol is a member of catechols.

Names & identifiers

Preferred name: 4-Bromocatechol
IUPAC: 4-bromobenzene-1,2-diol
English name: 4-BROMOCATECHOL
Molecular formula: C6H5BrO2
Molecular weight: 189.01

Names & synonyms

4-BROMOCATECHOL17345-77-64-Bromopyrocatechol3HF58D98SYDTXSID10169617RefChem:98191DTXCID6092108241-370-54-bromobenzene-1,2-diol1,2-Benzenediol, 4-bromo-4-Bromo-1,2-benzenediol4-Bromo-1,2-dihydroxybenzene

Show more names

RMA-436-Bromocatechol4-Bromocatechol>4-bromopyrocatechol

MFCD008697694-bromo catecholP-BROMOPYROCATECHOLUNII-3HF58D98SYSCHEMBL696614-Bromo-1,2-benzenediol #SY007482EN300-60832

Database identifiers

CAS: 17345-77-6
PubChem CID: 28487
DTXSID: DTXSID10169617
ChEBI: CHEBI:34388
UNII: 3HF58D98SY
EC Number: 241-370-5
Nikkaji: J287.015K

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 97.1

Physicochemical properties

Melting point: 87 °C · 87 °C
Boiling point: 280.5 · 280.5±20.0 °C(Predicted)
Density: 1.844 · 1.844±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: DMSO
form: Solid
pka: 8.84 · 8.84±0.10(Predicted)
color: Brown
Stability: Light Sensitive
InChI: InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
InChIKey: AQVKHRQMAUJBBP-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(Br)C=C1O
FDA UNII: 3 HF58D98SY · 3HF58D98SY
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-24/25
HS Code: 29081990 · 29081990

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 29081990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39-24/25
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313