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4623-24-9 molecular structure
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2-(3-aminophenyl)acetonitrile

ChemBase ID: 287315
Molecular Formular: C8H8N2
Molecular Mass: 132.16252
Monoisotopic Mass: 132.06874827
SMILES and InChIs

SMILES:
N#CCc1cccc(N)c1
Canonical SMILES:
N#CCc1cccc(c1)N
InChI:
InChI=1S/C8H8N2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6H,4,10H2
InChIKey:
YIZRGZCXUWSHLN-UHFFFAOYSA-N

Cite this record

CBID:287315 http://www.chembase.cn/molecule-287315.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-aminophenyl)acetonitrile
IUPAC Traditional name
2-(3-aminophenyl)acetonitrile
Synonyms
2-(3-Aminophenyl)acetonitrile
CAS Number
4623-24-9
MDL Number
MFCD03265299
PubChem SID
180672846
PubChem CID
4847850

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD137142 Please log in.
Data Source Data ID
PubChem 4847850 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.892126  H Acceptors
H Donor LogD (pH = 5.5) 0.8228402 
LogD (pH = 7.4) 0.8397964  Log P 0.840017 
Molar Refractivity 41.0453 cm3 Polarizability 14.992428 Å3
Polar Surface Area 49.81 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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