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618-30-4 molecular structure
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5-chlorofuran-2-carboxylic acid

ChemBase ID: 180111
Molecular Formular: C5H3ClO3
Molecular Mass: 146.52852
Monoisotopic Mass: 145.97707164
SMILES and InChIs

SMILES:
o1c(ccc1Cl)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(o1)Cl
InChI:
InChI=1S/C5H3ClO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
InChIKey:
NNTBDUTXMIMRKK-UHFFFAOYSA-N

Cite this record

CBID:180111 http://www.chembase.cn/molecule-180111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chlorofuran-2-carboxylic acid
IUPAC Traditional name
5-chlorofuran-2-carboxylic acid
Synonyms
5-Chlorofuran-2-carboxylic acid
5-chloro-2-furoic acid
CAS Number
618-30-4
MDL Number
MFCD00093272
PubChem SID
164236021
PubChem CID
234853

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1177964  H Acceptors
H Donor LogD (pH = 5.5) -1.3439862 
LogD (pH = 7.4) -2.4486902  Log P 1.0101306 
Molar Refractivity 30.511 cm3 Polarizability 11.7148905 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
180 - 182°C expand Show data source
Hydrophobicity(logP)
1.872 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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