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86427-02-3 molecular structure
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3-chlorothiophene-2-carbonyl chloride

ChemBase ID: 85844
Molecular Formular: C5H2Cl2OS
Molecular Mass: 181.03978
Monoisotopic Mass: 179.92034104
SMILES and InChIs

SMILES:
s1c(c(cc1)Cl)C(=O)Cl
Canonical SMILES:
ClC(=O)c1sccc1Cl
InChI:
InChI=1S/C5H2Cl2OS/c6-3-1-2-9-4(3)5(7)8/h1-2H
InChIKey:
GCPHKTQMABHWPY-UHFFFAOYSA-N

Cite this record

CBID:85844 http://www.chembase.cn/molecule-85844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chlorothiophene-2-carbonyl chloride
IUPAC Traditional name
3-chlorothiophene-2-carbonyl chloride
Synonyms
3-chlorothiophene-2-carbonyl chloride
3-Chloro-2-(chlorocarbonyl)thiophene
3-Chlorothiophene-2-carbonyl chloride 98%
CAS Number
86427-02-3
MDL Number
MFCD00068137
PubChem SID
162072960
PubChem CID
2735824

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735824 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6810844  LogD (pH = 7.4) 2.6810844 
Log P 2.6810844  Molar Refractivity 38.8674 cm3
Polarizability 14.844783 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)
Melting Point
45-46°C expand Show data source
Boiling Point
113°C/0.5mm expand Show data source
Storage Warning
Corrosive/Keep Cold/Store under Argon 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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