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14498-95-4 molecular structure
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2-(2-chlorophenyl)benzoic acid

ChemBase ID: 91584
Molecular Formular: C13H9ClO2
Molecular Mass: 232.66236
Monoisotopic Mass: 232.02910721
SMILES and InChIs

SMILES:
Clc1c(cccc1)c1c(cccc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccccc1c1ccccc1Cl
InChI:
InChI=1S/C13H9ClO2/c14-12-8-4-3-6-10(12)9-5-1-2-7-11(9)13(15)16/h1-8H,(H,15,16)
InChIKey:
AXQNGPFNBORSKU-UHFFFAOYSA-N

Cite this record

CBID:91584 http://www.chembase.cn/molecule-91584.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chlorophenyl)benzoic acid
IUPAC Traditional name
2-(2-chlorophenyl)benzoic acid
Synonyms
2'-Chloro-[1,1'-biphenyl]-2-carboxylic acid
CAS Number
14498-95-4
MDL Number
MFCD00093800
PubChem SID
162078283
PubChem CID
2756669

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2756669 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6238759  H Acceptors
H Donor LogD (pH = 5.5) 2.0097787 
LogD (pH = 7.4) 0.5475408  Log P 3.8820987 
Molar Refractivity 63.2552 cm3 Polarizability 25.472822 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
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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