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405-06-1 molecular structure
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2-fluoro-4-methoxy-1-methylbenzene

ChemBase ID: 100070
Molecular Formular: C8H9FO
Molecular Mass: 140.1548632
Monoisotopic Mass: 140.06374313
SMILES and InChIs

SMILES:
O(c1cc(c(cc1)C)F)C
Canonical SMILES:
COc1ccc(c(c1)F)C
InChI:
InChI=1S/C8H9FO/c1-6-3-4-7(10-2)5-8(6)9/h3-5H,1-2H3
InChIKey:
WQOHEWKWIJOAHQ-UHFFFAOYSA-N

Cite this record

CBID:100070 http://www.chembase.cn/molecule-100070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-4-methoxy-1-methylbenzene
IUPAC Traditional name
2-fluoro-4-methoxy-1-methylbenzene
Synonyms
2-Fluoro-4-methoxytoluene
3-Fluoro-4-methylanisole 99%
2-Fluoro-4-methoxy-1-methylbenzene
3-Fluoro-4-methylanisole
3-氟-4-甲基苯甲醚, JRD
CAS Number
405-06-1
MDL Number
MFCD00143163
PubChem SID
162086495
PubChem CID
2774571

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774571 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4716978  LogD (pH = 7.4) 2.4716978 
Log P 2.4716978  Molar Refractivity 37.7788 cm3
Polarizability 14.275417 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)
Refractive Index
1.4909 expand Show data source
Storage Warning
Flammable expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
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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