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26152-02-3 molecular structure
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3-chlorobenzoyl cyanide

ChemBase ID: 798022
Molecular Formular: C8H4ClNO
Molecular Mass: 165.57646
Monoisotopic Mass: 164.99814143
SMILES and InChIs

SMILES:
C(=O)(C#N)c1cc(ccc1)Cl
Canonical SMILES:
N#CC(=O)c1cccc(c1)Cl
InChI:
InChI=1S/C8H4ClNO/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4H
InChIKey:
LGRKVHGBNVCVHV-UHFFFAOYSA-N

Cite this record

CBID:798022 http://www.chembase.cn/molecule-798022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chlorobenzoyl cyanide
IUPAC Traditional name
3-chlorobenzoyl cyanide
Synonyms
(3-Chloro-phenyl)-oxo-acetonitrile
CAS Number
26152-02-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10256 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10256 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) 2.3191476  LogD (pH = 7.4) 2.3191476 
Log P 2.3191476  Molar Refractivity 42.0398 cm3
Polarizability 15.796891 Å3 Polar Surface Area 40.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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