2-Bromo-1,3-dimethoxybenzene

HCID 612296CAS 16932-45-9

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cccc(OC)c1Br
InChIKey: VHVYSMMZHORFKU-UHFFFAOYSA-N
Molecular formula: C8H9BrO2
Average molar mass: 217.06 g/mol
Monoisotopic mass: 215.97859163

Names & identifiers

Preferred name: 2-Bromo-1,3-dimethoxybenzene
IUPAC: 2-bromo-1,3-dimethoxybenzene
English name: 1-Bromo-2,6-dimethoxybenzene
Molecular formula: C8H9BrO2
Molecular weight: 217.06

Names & synonyms

2-Bromo-1,3-dimethoxybenzene16932-45-9DTXSID00346455RefChem:85611DTXCID30297527679-556-7VHVYSMMZHORFKU-UHFFFAOYSA-N1-Bromo-2,6-dimethoxybenzene1,3-DIMETHOXY-2-BROMOBENZENEMFCD077801772,6-dimethoxybromobenzeneSCHEMBL1501174

Show more names

2-BROMO-1,3-DIMETHOXY-BENZENEBenzene, 2-bromo-1,3-dimethoxy-2-Bromo-1,3-dimethoxybenzene >2-Bromo-3-methoxyanisole

AKOS015889471AC-27920SY040805B3488EN300-111574O10672Z12691432592-bromo-3-methoxyanisole

Database identifiers

CAS: 16932-45-9
PubChem CID: 612296
DTXSID: DTXSID00346455
EC Number: 679-556-7
Nikkaji: J339.129I

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 107

Physicochemical properties

Melting point: 91 · 91-94°C
Boiling point: 250 ℃ · 250℃
Density: 1.412 · 1.412
Flash point: 106 ℃ · 106℃
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
color: White to Orange to Green
Water Solubility: Insoluble in water.
InChI: InChI=1S/C8H9BrO2/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5H,1-2H3
InChIKey: VHVYSMMZHORFKU-UHFFFAOYSA-N
SMILES: C1(OC)=CC=CC(OC)=C1Br
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319-H302
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · 3
HS Code: 2909.3 · 2909.30.6000
Storage Class: 13 · 13 - Non Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)

Safety data

wgk: 3
hs_code: 2909.30.6000
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Storage Class: 13 - Non Combustible Solids
Hazard statements: H335-H315-H319-H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313