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69833-17-6 molecular structure
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2-(4-aminophenyl)-2-phenylacetonitrile hydrochloride

ChemBase ID: 257276
Molecular Formular: C14H13ClN2
Molecular Mass: 244.71942
Monoisotopic Mass: 244.07672611
SMILES and InChIs

SMILES:
N#CC(c1ccc(N)cc1)c1ccccc1.Cl
Canonical SMILES:
N#CC(c1ccccc1)c1ccc(cc1)N.Cl
InChI:
InChI=1S/C14H12N2.ClH/c15-10-14(11-4-2-1-3-5-11)12-6-8-13(16)9-7-12;/h1-9,14H,16H2;1H
InChIKey:
UMGPKQJLGUSAQX-UHFFFAOYSA-N

Cite this record

CBID:257276 http://www.chembase.cn/molecule-257276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-aminophenyl)-2-phenylacetonitrile hydrochloride
IUPAC Traditional name
2-(4-aminophenyl)-2-phenylacetonitrile hydrochloride
Synonyms
(4-aminophenyl)(phenyl)acetonitrile hydrochloride
CAS Number
69833-17-6
MDL Number
MFCD00065214
PubChem SID
164313186
PubChem CID
116770

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-39156 external link Add to cart Please log in.
Data Source Data ID
PubChem 116770 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.040527  H Acceptors
H Donor LogD (pH = 5.5) 2.495233 
LogD (pH = 7.4) 2.5165286  Log P 2.5168073 
Molar Refractivity 65.7148 cm3 Polarizability 24.615524 Å3
Polar Surface Area 49.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
233 - 235°C expand Show data source
Hydrophobicity(logP)
1.685 expand Show data source
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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