5-Bromo-3,4-dihydroxybenzaldehyde

HCID 85405CAS 16414-34-9

Substructure search Find similar structures

Basic information

Standard SMILES: O=Cc1cc(O)c(O)c(Br)c1
InChIKey: GVSGSHGXUXLQNS-UHFFFAOYSA-N
Molecular formula: C7H5BrO3
Average molar mass: 217.02 g/mol
Monoisotopic mass: 215.94220612

Overview

3-Bromo-4,5-dihydroxybenzaldehyde has been reported in Polysiphonia morrowii, Rhodomela confervoides, and other organisms with data available.

Names & identifiers

Preferred name: 5-Bromo-3,4-dihydroxybenzaldehyde
IUPAC: 3-bromo-4,5-dihydroxybenzaldehyde
English name: 5-BROMOPROTOCATECHUALDEHYDE
Molecular formula: C7H5BrO3
Molecular weight: 217.02

Names & synonyms

3-Bromo-4,5-dihydroxybenzaldehyde16414-34-95-BROMO-3,4-DIHYDROXYBENZALDEHYDEKC2J6HXJ8SNSC-139675DTXSID30167711BDB compoundRefChem:498546DTXCID5090202240-463-8MFCD00016608BENZALDEHYDE, 3-BROMO-4,5-DIHYDROXY-

Show more names

AKOS B029187AKOS BBS-00004672

CHEMBL4013683-bromo-4,5-dihydroxy-benzaldehydeNSC 1396755-BROMOPROTOCATECHUALDEHYDE3,4-Dihydroxy-5-bromobenzaldehydeEINECS 240-463-8NSC139675Bromoprotocatechualdehyde

Database identifiers

CAS: 16414-34-9
PubChem CID: 85405
DTXSID: DTXSID30167711
ChEMBL: CHEMBL401368
UNII: KC2J6HXJ8S
EC Number: 240-463-8
Nikkaji: J183.657I

Properties

Computed structural properties

XLogP: 1.4
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: 151

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 230 °C · 230 °C
Boiling point: 297.4 · 297.4±35.0 °C(Predicted)
Density: 1.7054 · 1.7054 (rough estimate)
refractive index: 1.463 · 1.4630 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 6.09 · 6.09±0.23(Predicted)
Appearance: Off-white to gray Solid
FDA UNII: 2 J6HXJ8S · KC2J6HXJ8S
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: Xn
Risk Statements: 22 · 22-36-43
Safety Statements: 26 · 26-36/37
HazardClass: IRRITANT

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 2 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 CategoriesSkin Irrit. 2 (100%)

Safety data

risk_code: 22-36-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36/37
hazard_class: IRRITANT
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362