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67868-73-9 molecular structure
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4-bromo-2-methoxy-1-methylbenzene

ChemBase ID: 289176
Molecular Formular: C8H9BrO
Molecular Mass: 201.06046
Monoisotopic Mass: 199.98367691
SMILES and InChIs

SMILES:
Cc1ccc(Br)cc1OC
Canonical SMILES:
COc1cc(Br)ccc1C
InChI:
InChI=1S/C8H9BrO/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,1-2H3
InChIKey:
RAQYGVDRDNKTOM-UHFFFAOYSA-N

Cite this record

CBID:289176 http://www.chembase.cn/molecule-289176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-methoxy-1-methylbenzene
IUPAC Traditional name
4-bromo-2-methoxy-1-methylbenzene
Synonyms
4-Bromo-2-methoxy-1-methylbenzene
4-Bromo-2-methoxytoluene
5-Bromo-2-methylanisole
5-溴-2-甲基苯甲醚
CAS Number
67868-73-9
MDL Number
MFCD06797972
PubChem SID
180674707
PubChem CID
14643080

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14643080 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 17.394867 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)
Boiling Point
102-104°C/13mm expand Show data source
Refractive Index
1.5630 expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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