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345903-03-9 molecular structure
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4-(chloromethyl)-3-fluorobenzonitrile

ChemBase ID: 797993
Molecular Formular: C8H5ClFN
Molecular Mass: 169.5834032
Monoisotopic Mass: 169.00945507
SMILES and InChIs

SMILES:
c1(cc(c(cc1)CCl)F)C#N
Canonical SMILES:
N#Cc1ccc(c(c1)F)CCl
InChI:
InChI=1S/C8H5ClFN/c9-4-7-2-1-6(5-11)3-8(7)10/h1-3H,4H2
InChIKey:
HBJIJFADGURZGI-UHFFFAOYSA-N

Cite this record

CBID:797993 http://www.chembase.cn/molecule-797993.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(chloromethyl)-3-fluorobenzonitrile
IUPAC Traditional name
4-(chloromethyl)-3-fluorobenzonitrile
Synonyms
4-Chloromethyl-3-fluoro-benzonitrile
CAS Number
345903-03-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10213 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10213 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.559286  LogD (pH = 7.4) 2.559286 
Log P 2.559286  Molar Refractivity 41.8629 cm3
Polarizability 15.533467 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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