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127666-99-3 molecular structure
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2-chloro-4-methoxybenzonitrile

ChemBase ID: 86095
Molecular Formular: C8H6ClNO
Molecular Mass: 167.59234
Monoisotopic Mass: 167.0137915
SMILES and InChIs

SMILES:
N#Cc1ccc(cc1Cl)OC
Canonical SMILES:
COc1ccc(c(c1)Cl)C#N
InChI:
InChI=1S/C8H6ClNO/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H3
InChIKey:
YLKLNODUMSCTIV-UHFFFAOYSA-N

Cite this record

CBID:86095 http://www.chembase.cn/molecule-86095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-methoxybenzonitrile
IUPAC Traditional name
2-chloro-4-methoxybenzonitrile
Synonyms
3-Chloro-4-cyanoanisole
2-Chloro-4-methoxybenzonitrile
CAS Number
127666-99-3
MDL Number
MFCD00156133
PubChem SID
162073211
PubChem CID
14710938

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14710938 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2757154  LogD (pH = 7.4) 2.2757154 
Log P 2.2757154  Molar Refractivity 43.0476 cm3
Polarizability 16.578543 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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