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91692-70-5 molecular structure
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2-chloro-6-phenoxybenzonitrile

ChemBase ID: 74644
Molecular Formular: C13H8ClNO
Molecular Mass: 229.66172
Monoisotopic Mass: 229.02944156
SMILES and InChIs

SMILES:
N#Cc1c(cccc1Oc1ccccc1)Cl
Canonical SMILES:
N#Cc1c(cccc1Cl)Oc1ccccc1
InChI:
InChI=1S/C13H8ClNO/c14-12-7-4-8-13(11(12)9-15)16-10-5-2-1-3-6-10/h1-8H
InChIKey:
XQEBKWUAXCHXRY-UHFFFAOYSA-N

Cite this record

CBID:74644 http://www.chembase.cn/molecule-74644.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-6-phenoxybenzonitrile
IUPAC Traditional name
2-chloro-6-phenoxybenzonitrile
Synonyms
2-Chloro-6-phenoxybenzonitrile
2-Chloro-6-phenoxybenzonitrile
2-氯-6-苯氧基苯甲腈
CAS Number
91692-70-5
MDL Number
MFCD00051626
Beilstein Number
2728571
PubChem SID
162039563
PubChem CID
2737779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9336739  LogD (pH = 7.4) 3.9336739 
Log P 3.9336739  Molar Refractivity 62.8252 cm3
Polarizability 24.369953 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
58-63°C expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H311-H332 expand Show data source
GHS Precautionary statements
P261-P301+P310-P361-P302+P352-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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