Home > Compound List > Compound details
2859-78-1 molecular structure
click picture or here to close

4-bromo-1,2-dimethoxybenzene

ChemBase ID: 6551
Molecular Formular: C8H9BrO2
Molecular Mass: 217.05986
Monoisotopic Mass: 215.97859153
SMILES and InChIs

SMILES:
c1(ccc(cc1OC)Br)OC
Canonical SMILES:
COc1cc(Br)ccc1OC
InChI:
InChI=1S/C8H9BrO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,1-2H3
InChIKey:
KBTMGSMZIKLAHN-UHFFFAOYSA-N

Cite this record

CBID:6551 http://www.chembase.cn/molecule-6551.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1,2-dimethoxybenzene
IUPAC Traditional name
4-bromo-1,2-dimethoxybenzene
Synonyms
3,4-Dimethoxybromobenzene
4-BROMOVERATROLE
4-Bromo-1,2-dimethoxybenzene
4-Bromoveratrole
1-Bromo-3,4-dimethoxybenzene
1-Bromo-3,4-dimethoxybenzene
4-Bromoveratrole
4-Bromo-1,2-dimethoxybenzene
4-溴藜芦醚
4-溴-1,2-二甲氧基苯
4-溴黎芦醚
CAS Number
2859-78-1
EC Number
220-677-8
MDL Number
MFCD00008381
Beilstein Number
2046884
PubChem SID
24891940
160969858
PubChem CID
76114

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.426656  LogD (pH = 7.4) 2.426656 
Log P 2.426656  Molar Refractivity 46.6072 cm3
Polarizability 18.215975 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
124-126°C/9mm expand Show data source
255-256 °C(lit.) expand Show data source
255-256°C expand Show data source
Flash Point
109 °C expand Show data source
109°C(228°F) expand Show data source
228.2 °F expand Show data source
Density
1.509 g/mL at 25 °C(lit.) expand Show data source
1.510 expand Show data source
1.702 expand Show data source
Refractive Index
1.5730 expand Show data source
n20/D 1.573 expand Show data source
n20/D 1.573(lit.) expand Show data source
Hydrophobicity(logP)
2.734 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
≥95.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
BrC6H3-1,2-(OCH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208775 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - B83355 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • In the presence of sodamide, displacement by nucleophiles, e.g. anions of secondary amines or nitriles, occurs by an ortho-metallation-benzyne mechanism. The incoming nucleophile adds regioselectively such that the resulting anion is ortho-stabilized by methoxyl: J. Org. Chem., 48, 4397 (1983):
  • • The derived Grignard reagent has been used in the synthesis of the isoquinoline alkaloid (-)-mesembrine: J. Org. Chem., 60, 6785 (1995).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle