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5330-98-3 molecular structure
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2-chloro-3-nitrothiophene

ChemBase ID: 88841
Molecular Formular: C4H2ClNO2S
Molecular Mass: 163.58218
Monoisotopic Mass: 162.94947699
SMILES and InChIs

SMILES:
s1c(c(cc1)[N+](=O)[O-])Cl
Canonical SMILES:
[O-][N+](=O)c1ccsc1Cl
InChI:
InChI=1S/C4H2ClNO2S/c5-4-3(6(7)8)1-2-9-4/h1-2H
InChIKey:
OFPRGOSJWUNETN-UHFFFAOYSA-N

Cite this record

CBID:88841 http://www.chembase.cn/molecule-88841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3-nitrothiophene
IUPAC Traditional name
2-chloro-3-nitrothiophene
Synonyms
2-Chloro-3-nitrothiophene 98%
2-chloro-3-nitrothiophene
CAS Number
5330-98-3
MDL Number
MFCD00052159
PubChem SID
162075739
PubChem CID
220186

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4637127  LogD (pH = 7.4) 2.4637127 
Log P 2.4637127  Molar Refractivity 33.449 cm3
Polarizability 13.064398 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
48 - 50°C expand Show data source
51-52.5°C expand Show data source
Hydrophobicity(logP)
2.138 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
95+% 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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