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55406-13-8 molecular structure
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3-methylthiophene-2-carbonitrile

ChemBase ID: 75516
Molecular Formular: C6H5NS
Molecular Mass: 123.1756
Monoisotopic Mass: 123.01427017
SMILES and InChIs

SMILES:
s1ccc(c1C#N)C
Canonical SMILES:
N#Cc1sccc1C
InChI:
InChI=1S/C6H5NS/c1-5-2-3-8-6(5)4-7/h2-3H,1H3
InChIKey:
ALZHYEITUZEZMT-UHFFFAOYSA-N

Cite this record

CBID:75516 http://www.chembase.cn/molecule-75516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylthiophene-2-carbonitrile
IUPAC Traditional name
3-methylthiophene-2-carbonitrile
Synonyms
2-Cyano-3-methylthiophene
3-Methylthiophene-2-carbonitrile 98%
3-Methylthiophene-2-carbonitrile
3-Methylthiophene-2-carbonitrile
3-甲基噻吩-2-甲腈
CAS Number
55406-13-8
MDL Number
MFCD00052086
Beilstein Number
5495606
PubChem SID
162040434
PubChem CID
521617

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 521617 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2556448  LogD (pH = 7.4) 2.2556448 
Log P 2.2556448  Molar Refractivity 33.7107 cm3
Polarizability 12.58827 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)
Boiling Point
91-93°C expand Show data source
91-93°C/12mm expand Show data source
Refractive Index
1.5530 expand Show data source
Storage Warning
Toxic expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3276 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III 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-H312-H332 expand Show data source
GHS Precautionary statements
P261-P301+P310-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source
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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