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56464-70-1 molecular structure
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2-amino-2-(4-fluorophenyl)acetonitrile

ChemBase ID: 94590
Molecular Formular: C8H7FN2
Molecular Mass: 150.1529832
Monoisotopic Mass: 150.05932645
SMILES and InChIs

SMILES:
NC(c1ccc(cc1)F)C#N
Canonical SMILES:
NC(c1ccc(cc1)F)C#N
InChI:
InChI=1S/C8H7FN2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8H,11H2
InChIKey:
HAEXHZOJAUQXNI-UHFFFAOYSA-N

Cite this record

CBID:94590 http://www.chembase.cn/molecule-94590.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(4-fluorophenyl)acetonitrile
IUPAC Traditional name
2-amino-2-(4-fluorophenyl)acetonitrile
Synonyms
alpha-Cyano-4-fluorobenzylamine
Amino(4-fluorophenyl)acetonitrile 97%
CAS Number
56464-70-1
MDL Number
MFCD00236207
PubChem SID
162081244
PubChem CID
2735922

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2735922 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.746824  H Acceptors
H Donor LogD (pH = 5.5) 0.43411022 
LogD (pH = 7.4) 0.9756194  Log P 0.98960465 
Molar Refractivity 39.557 cm3 Polarizability 15.039385 Å3
Polar Surface Area 49.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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