Benzene, 4-bromo-1,2-dimethoxy-
Basic information
- CAS
2859-78-1- Standard SMILES
COc1ccc(Br)cc1OC- InChIKey
KBTMGSMZIKLAHN-UHFFFAOYSA-N- Molecular formula
- C8H9BrO2
- Average molar mass
- 217.06 g/mol
- Monoisotopic mass
- 215.97859163
Names & identifiers
- Preferred name
- Benzene, 4-bromo-1,2-dimethoxy-
- IUPAC
- 4-bromo-1,2-dimethoxybenzene
- English name
- 4-Bromoveratrole
- Molecular formula
- C8H9BrO2
- Molecular weight
- 217.06
Names & synonyms
4-Bromoveratrole2859-78-14-Bromo-1,2-dimethoxybenzene1-Bromo-3,4-dimethoxybenzene3,4-DimethoxybromobenzeneBenzene, 4-bromo-1,2-dimethoxy-p-Bromoveratrole3,4-Dimethoxyphenyl bromide9GX67R5G8JEINECS 220-677-8NSC 36284NSC-36284
Show more names
Bromoveratrole4-Bromoveratrol4-Brmomveratrole4-Bromoallyl Ether
AI3-21224DTXSID1062673RefChem:562588DTXCID2037843220-677-8MFCD000083814-bromo-1,2-dimethoxy-benzene4-Bromocatechol Dimethyl Ether
Database identifiers
- CAS
2859-78-1- PubChem CID
- 76114
- DTXSID
DTXSID1062673- UNII
- 9GX67R5G8J
- EC Number
- 220-677-8
- Nikkaji
- J150.890C
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 119
Physicochemical properties
- Melting point
- 123 °C · 123 °C
- Boiling point
- 255 · 255-256 °C (lit.)
- Density
- 1.509 g/mL · 1.509 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.573(lit.)
- Flash point
- 229 °F · 229 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Soluble in benzene, ether, toluene.
- form
- Liquid
- Specific Gravity
- 1.702 · 1.702
- color
- Clear colorless to slightly yellow
- BRN
- 2046884 · 2046884
- InChIKey
- KBTMGSMZIKLAHN-UHFFFAOYSA-N
- CAS DataBase Reference
- 2859 · 2859-78-1(CAS DataBase Reference)
- FDA UNII
- 9 GX67R5G8J · 9GX67R5G8J
- NIST Chemistry Reference
- 4 · Benzene, 4-bromo-1,2-dimethoxy-(2859-78-1)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Warning
H315 (75%): 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 4 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 CategoriesSkin Irrit. 2 (75%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29093038
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 23-24/25
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 4-bromo-1,2-dimethoxy-: ACTIVE
Applications
Uses4-Bromoveratrole is a metabolite of bromobenzene, with a catechol moiety in the substructure. It also has use as a redox shuttle additive, essentially a component in lithium batteries that consumes excess current during overcharge. It is also used in the synthesis of the isoquinoline alkaloid (-)-mesembrine.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
86 records
Compound notes
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