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31555-59-6 molecular structure
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5-methylthiophene-2-carbonyl chloride

ChemBase ID: 56647
Molecular Formular: C6H5ClOS
Molecular Mass: 160.6213
Monoisotopic Mass: 159.97496346
SMILES and InChIs

SMILES:
c1(sc(cc1)C)C(=O)Cl
Canonical SMILES:
Cc1ccc(s1)C(=O)Cl
InChI:
InChI=1S/C6H5ClOS/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3
InChIKey:
DJCGIWVUKCNCAT-UHFFFAOYSA-N

Cite this record

CBID:56647 http://www.chembase.cn/molecule-56647.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methylthiophene-2-carbonyl chloride
IUPAC Traditional name
5-methylthiophene-2-carbonyl chloride
Synonyms
5-Methylthiophene-2-carbonyl chloride
2-(Chlorocarbonyl)-5-methylthiophene
5-Methylthiophene-2-carbonyl chloride 97%
CAS Number
31555-59-6
MDL Number
MFCD00130092
PubChem SID
162061410
PubChem CID
2760083

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2760083 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7229006  LogD (pH = 7.4) 2.7229006 
Log P 2.7229006  Molar Refractivity 39.1189 cm3
Polarizability 14.588443 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
120°C/8mm expand Show data source
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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