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198203-94-0 molecular structure
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2-fluoro-3-methoxybenzonitrile

ChemBase ID: 287776
Molecular Formular: C8H6FNO
Molecular Mass: 151.1377432
Monoisotopic Mass: 151.04334204
SMILES and InChIs

SMILES:
N#Cc1cccc(OC)c1F
Canonical SMILES:
COc1cccc(c1F)C#N
InChI:
InChI=1S/C8H6FNO/c1-11-7-4-2-3-6(5-10)8(7)9/h2-4H,1H3
InChIKey:
MTZXEJOKWAFGGH-UHFFFAOYSA-N

Cite this record

CBID:287776 http://www.chembase.cn/molecule-287776.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-3-methoxybenzonitrile
IUPAC Traditional name
2-fluoro-3-methoxybenzonitrile
Synonyms
2-Fluoro-3-methoxybenzonitrile
CAS Number
198203-94-0
PubChem SID
180673307
PubChem CID
10701985

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD161290 Please log in.
Data Source Data ID
PubChem 10701985 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8143727  LogD (pH = 7.4) 1.8143727 
Log P 1.8143727  Molar Refractivity 38.4592 cm3
Polarizability 14.374383 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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