CAS 53811-50-0 6-Bromo-2,3-dimethoxybenzaldehyde (HCID 4671952)

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Basic information

CAS: 53811-50-0
Standard SMILES: COc1ccc(Br)c(C=O)c1OC
InChIKey: BXASBZFXGUZRDR-UHFFFAOYSA-N
Molecular formula: C9H9BrO3
Average molar mass: 245.07 g/mol
Monoisotopic mass: 243.97350625

Overview

structure in first source

Names & identifiers

Preferred name: 6-Bromo-2,3-dimethoxybenzaldehyde
IUPAC: 6-bromo-2,3-dimethoxybenzaldehyde
English name: 6-BROMO-2,3-DIMETHOXY-BENZALDEHYDE
Molecular formula: C9H9BrO3
Molecular weight: 245.07

Names & synonyms

6-bromo-2,3-dimethoxybenzaldehyde53811-50-0DTXSID80405418RefChem:104277DTXCID00356271675-159-86-bromo-2,3-dimethoxy-benzaldehydeMFCD034147072-bromo-5,6-dimethoxybenzaldehydeSCHEMBL4374159SCHEMBL31663469BXASBZFXGUZRDR-UHFFFAOYSA-N

Show more names

SALOR-INT L135259-1EABenzaldehyde, 6-bromo-2,3-dimethoxy-

DCA81150AKOS015975353SY347227DB-207475CS-0367409G62768F025153

Database identifiers

CAS: 53811-50-0
PubChem CID: 4671952
DTXSID: DTXSID80405418
EC Number: 121-899-7、675-159-8
Nikkaji: J1.272.438A

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 174

Physicochemical properties

Symbol(GHS): 5 · GHS05,GHS07,GHS09
Signal word: Warning
Hazard statements: 413 · H413
Precautionary statements: 501 · P501-P273

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.