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6609-54-7 molecular structure
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2-(methylsulfanyl)benzonitrile

ChemBase ID: 87013
Molecular Formular: C8H7NS
Molecular Mass: 149.21288
Monoisotopic Mass: 149.02992023
SMILES and InChIs

SMILES:
N#Cc1ccccc1SC
Canonical SMILES:
N#Cc1ccccc1SC
InChI:
InChI=1S/C8H7NS/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,1H3
InChIKey:
PXZSANDJGNKIIA-UHFFFAOYSA-N

Cite this record

CBID:87013 http://www.chembase.cn/molecule-87013.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)benzonitrile
IUPAC Traditional name
2-(methylsulfanyl)benzonitrile
Synonyms
2-(methylthio)benzonitrile
2-Cyanothioanisole
2-(Methylmercapto)benzonitrile
2-(Methylthio)benzonitrile
2-(甲硫基)苯甲腈
CAS Number
6609-54-7
EC Number
000-000-0
MDL Number
MFCD00015557
Beilstein Number
2207135
PubChem SID
162074129
PubChem CID
138781

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 138781 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.457559  LogD (pH = 7.4) 2.457559 
Log P 2.457559  Molar Refractivity 44.5385 cm3
Polarizability 17.058382 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
33-38°C expand Show data source
Boiling Point
116-117°C/5mm expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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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