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3009-97-0 molecular structure
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2-(phenylamino)acetonitrile

ChemBase ID: 288424
Molecular Formular: C8H8N2
Molecular Mass: 132.16252
Monoisotopic Mass: 132.06874827
SMILES and InChIs

SMILES:
N#CCNc1ccccc1
Canonical SMILES:
N#CCNc1ccccc1
InChI:
InChI=1S/C8H8N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,7H2
InChIKey:
KAXCEFLQAYFJKV-UHFFFAOYSA-N

Cite this record

CBID:288424 http://www.chembase.cn/molecule-288424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(phenylamino)acetonitrile
IUPAC Traditional name
acetonitrile, anilino- (8CI)
Synonyms
2-(Phenylamino)acetonitrile
CAS Number
3009-97-0
MDL Number
MFCD00044430
PubChem SID
180673955
PubChem CID
76372

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 76372 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.138126  H Acceptors
H Donor LogD (pH = 5.5) 0.9818835 
LogD (pH = 7.4) 0.98195523  Log P 0.9819561 
Molar Refractivity 41.3157 cm3 Polarizability 14.995789 Å3
Polar Surface Area 35.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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