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105191-41-1 molecular structure
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4-chloro-3-formylbenzonitrile

ChemBase ID: 67801
Molecular Formular: C8H4ClNO
Molecular Mass: 165.57646
Monoisotopic Mass: 164.99814143
SMILES and InChIs

SMILES:
C(#N)c1cc(c(cc1)Cl)C=O
Canonical SMILES:
O=Cc1cc(C#N)ccc1Cl
InChI:
InChI=1S/C8H4ClNO/c9-8-2-1-6(4-10)3-7(8)5-11/h1-3,5H
InChIKey:
JVRHVSUFKIQVFN-UHFFFAOYSA-N

Cite this record

CBID:67801 http://www.chembase.cn/molecule-67801.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-formylbenzonitrile
IUPAC Traditional name
4-chloro-3-formylbenzonitrile
Synonyms
4-Chloro-3-formylbenzonitrile
CAS Number
105191-41-1
PubChem SID
162033536
PubChem CID
13567964

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13567964 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.145889  LogD (pH = 7.4) 2.145889 
Log P 2.145889  Molar Refractivity 43.1684 cm3
Polarizability 15.957838 Å3 Polar Surface Area 40.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
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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