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13463-94-0 molecular structure
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[(4-chlorophenyl)amino]carbonitrile

ChemBase ID: 91851
Molecular Formular: C7H5ClN2
Molecular Mass: 152.581
Monoisotopic Mass: 152.01412585
SMILES and InChIs

SMILES:
Clc1ccc(cc1)NC#N
Canonical SMILES:
N#CNc1ccc(cc1)Cl
InChI:
InChI=1S/C7H5ClN2/c8-6-1-3-7(4-2-6)10-5-9/h1-4,10H
InChIKey:
GKFFFNUVYUGXEW-UHFFFAOYSA-N

Cite this record

CBID:91851 http://www.chembase.cn/molecule-91851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-chlorophenyl)amino]carbonitrile
IUPAC Traditional name
(4-chlorophenyl)aminocarbonitrile
Synonyms
4-Chlorophenylcyanamide
N-(4-Chlorophenyl)cyanamide
CAS Number
13463-94-0
MDL Number
MFCD00114383
PubChem SID
162078549
PubChem CID
2735790

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735790 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.541298  H Acceptors
H Donor LogD (pH = 5.5) 2.030585 
LogD (pH = 7.4) 2.030585  Log P 2.030585 
Molar Refractivity 42.0155 cm3 Polarizability 15.013269 Å3
Polar Surface Area 35.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
103-105°C expand Show data source
156-158°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Toxic/Hygroscopic expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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