Benzene, 4-bromo-1,2-dimethoxy-

HCID 76114CAS 2859-78-1
Substructure searchFind similar structures

Basic information

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

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

Safety & regulation

GHS classification

GHS Classification · 5 items

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

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 4-bromo-1,2-dimethoxy-: ACTIVE
Applications · 1 item

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

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]

Related reactions

86 records
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Linked notes

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