Home > Compound List > Compound details
22002-45-5 molecular structure
click picture or here to close

2-bromo-1-methoxy-4-methylbenzene

ChemBase ID: 6957
Molecular Formular: C8H9BrO
Molecular Mass: 201.06046
Monoisotopic Mass: 199.98367691
SMILES and InChIs

SMILES:
c1(c(cc(cc1)C)Br)OC
Canonical SMILES:
COc1ccc(cc1Br)C
InChI:
InChI=1S/C8H9BrO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,1-2H3
InChIKey:
DHPUIKWBNXTXOB-UHFFFAOYSA-N

Cite this record

CBID:6957 http://www.chembase.cn/molecule-6957.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-methoxy-4-methylbenzene
IUPAC Traditional name
2-bromo-1-methoxy-4-methylbenzene
Synonyms
3-Bromo-4-methoxytoluene
3-Bromo-4-methoxytoluene
2-Bromo-1-methoxy-4-methylbenzene
2-Bromo-4-methylanisole 98%
2-Bromo-4-methylanisole
3-溴-4-甲氧基甲苯
2-溴-4-甲基苯甲醚
CAS Number
22002-45-5
EC Number
244-705-3
MDL Number
MFCD00017783
PubChem SID
24871722
160970264
PubChem CID
89143

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 89143 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0977485  LogD (pH = 7.4) 3.0977485 
Log P 3.0977485  Molar Refractivity 45.1852 cm3
Polarizability 17.400522 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
15.5 °C(lit.) expand Show data source
Boiling Point
124-125 °C/20 mmHg(lit.) expand Show data source
134°C/25mm expand Show data source
Flash Point
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Density
1.392 g/mL at 25 °C(lit.) expand Show data source
1.41 expand Show data source
1.410 expand Show data source
Refractive Index
n20/D 1.565(lit.) expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
99% expand Show data source
Linear Formula
Br(CH3)C6H3OCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 480835 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle