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10242-10-1 molecular structure
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5-chloro-1-benzofuran-2-carboxylic acid

ChemBase ID: 7953
Molecular Formular: C9H5ClO3
Molecular Mass: 196.5872
Monoisotopic Mass: 195.9927217
SMILES and InChIs

SMILES:
c1(cc2c(cc1)oc(c2)C(=O)O)Cl
Canonical SMILES:
Clc1ccc2c(c1)cc(o2)C(=O)O
InChI:
InChI=1S/C9H5ClO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKey:
JETRXAHRPACNMA-UHFFFAOYSA-N

Cite this record

CBID:7953 http://www.chembase.cn/molecule-7953.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1-benzofuran-2-carboxylic acid
IUPAC Traditional name
5-chloro-1-benzofuran-2-carboxylic acid
Synonyms
5-chloro-1-benzofuran-2-carboxylic acid
5-Chlorobenzo[b]furan-2-carboxylic acid
5-Chlorobenzofuran-2-carboxylic acid
5-氯苯并[b]呋喃-2-羧酸
CAS Number
10242-10-1
MDL Number
MFCD00060512
PubChem SID
160971260
PubChem CID
937838

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1004345  H Acceptors
H Donor LogD (pH = 5.5) -0.05624175 
LogD (pH = 7.4) -1.1473867  Log P 2.313998 
Molar Refractivity 46.8376 cm3 Polarizability 18.939596 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~275°C(sub) expand Show data source
179 - 181°C expand Show data source
Hydrophobicity(logP)
3.231 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
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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