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940062-12-4 molecular structure
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2-(aminomethyl)-5-chlorobenzonitrile

ChemBase ID: 804341
Molecular Formular: C8H7ClN2
Molecular Mass: 166.60758
Monoisotopic Mass: 166.02977591
SMILES and InChIs

SMILES:
c1(c(ccc(c1)Cl)CN)C#N
Canonical SMILES:
N#Cc1cc(Cl)ccc1CN
InChI:
InChI=1S/C8H7ClN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H,4,10H2
InChIKey:
AQQGSWIPNMTWEZ-UHFFFAOYSA-N

Cite this record

CBID:804341 http://www.chembase.cn/molecule-804341.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(aminomethyl)-5-chlorobenzonitrile
IUPAC Traditional name
2-(aminomethyl)-5-chlorobenzonitrile
Synonyms
2-(AMINOMETHYL)-5-CHLOROBENZONITRILE
CAS Number
940062-12-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21276 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21276 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1051034  LogD (pH = 7.4) 0.5166407 
Log P 1.5591551  Molar Refractivity 45.0578 cm3
Polarizability 17.386057 Å3 Polar Surface Area 49.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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