3-Bromo-4,5-dimethoxybenzaldehyde

HCID 81379
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Basic information

CAS
6948-30-7
Standard SMILES
COc1cc(C=O)cc(Br)c1OC
InChIKey
ICVODPFGWCUVJC-UHFFFAOYSA-N
Molecular formula
C9H9BrO3
Average molar mass
245.07 g/mol
Monoisotopic mass
243.97350625

Names & identifiers

Preferred name
3-Bromo-4,5-dimethoxybenzaldehyde
IUPAC
3-bromo-4,5-dimethoxybenzaldehyde
English name
5-BROMOVERATRALDEHYDE
Molecular formula
C9H9BrO3
Molecular weight
245.07

Names & synonyms

3-Bromo-4,5-dimethoxybenzaldehyde6948-30-75-Bromoveratraldehyde3,4-dimethoxy-5-bromobenzaldehyde6CPY647AHDNSC-557575-bromo-3,4-dimethoxybenzaldehydeEINECS 230-113-2VERATRALDEHYDE, 5-BROMO-DTXSID40219699NSC 55757RefChem:93145
Show more names
AKOS B004803AURORA 10668ASISCHEM R40856AKOS BBS-00008218ZERENEX E/4048023OTAVA-BB BB70147134105-bromoveratralaldehyde5-Bromoveratraldehyde 98%
DTXCID40142190230-113-2ICVODPFGWCUVJC-UHFFFAOYSA-NInChI=1/C9H9BrO3/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-5H,1-2HMFCD00003346Benzaldehyde, 3-bromo-4,5-dimethoxy-NSC55757SCHEMBL524712

Database identifiers

CAS
6948-30-7
PubChem CID
81379
DTXSID
DTXSID40219699
UNII
6CPY647AHD
EC Number
230-113-2
Nikkaji
J236.708D

Properties

Computed structural properties

XLogP
2
Topological polar surface area
35.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
13

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point
63 · 63-64 °C(lit.)
Boiling point
313.8 · 313.8±37.0 °C(Predicted)
Density
1.482 · 1.482±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C
form
powder to crystal
color
White to Orange to Green

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 42 reports by companies from 5 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

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
hs_code
29130000
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 2 items

Uses3-Bromo-4,5-dimethoxybenzaldehyde is used as a reagent to synthesize aromatic vinyl sulfones, compounds that act as inhibitors of HIV-1. 3-Bromo-4,5-dimethoxybenzaldehyde is used as a reagent to synthesize (-)-Tejedine, a secobisbenzylisoquinoline compound that naturally occurs in Barberry (a medicinal plant).

Uses5-Bromoveratraldehyde (3-Bromo-4,5-dimethoxybenzaldehyde) was used to prepare 1-phenyl-2-(4-aryl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-ylidene)-ethanones.

Upstream & downstream products

Suppliers91 total

上海康恩博医药科技有限公司17510465506 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]

Related reactions

56 records
New reaction record

Compound notes

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