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41019-43-6 molecular structure
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5-(2-chlorophenyl)furan-2-carboxylic acid

ChemBase ID: 2620
Molecular Formular: C11H7ClO3
Molecular Mass: 222.62448
Monoisotopic Mass: 222.00837176
SMILES and InChIs

SMILES:
o1c(C(=O)O)ccc1c1ccccc1Cl
Canonical SMILES:
Clc1ccccc1c1ccc(o1)C(=O)O
InChI:
InChI=1S/C11H7ClO3/c12-8-4-2-1-3-7(8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
InChIKey:
PJGGWIHXGHQXMM-UHFFFAOYSA-N

Cite this record

CBID:2620 http://www.chembase.cn/molecule-2620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-chlorophenyl)furan-2-carboxylic acid
IUPAC Traditional name
C11H7ClO3
Synonyms
5-(2-Chlorophenyl)-2-furoic acid
5-(2-Chlorophenyl)Furan-2-Carboxylic Acid
CAS Number
41019-43-6
MDL Number
MFCD02625435
PubChem SID
46508837
160966069
PubChem CID
784625

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.1325114  H Acceptors
H Donor LogD (pH = 5.5) 0.52192277 
LogD (pH = 7.4) -0.5942328  Log P 2.8623466 
Molar Refractivity 55.5236 cm3 Polarizability 22.368732 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 3.5  LOG S -3.54 
Solubility (Water) 6.40e-02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210 - 212°C expand Show data source
Hydrophobicity(logP)
3.642 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB02909 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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