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7111-77-5 molecular structure
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2-(2-methylphenyl)benzoic acid

ChemBase ID: 143898
Molecular Formular: C14H12O2
Molecular Mass: 212.24388
Monoisotopic Mass: 212.08372962
SMILES and InChIs

SMILES:
Cc1ccccc1c1ccccc1C(=O)O
Canonical SMILES:
OC(=O)c1ccccc1c1ccccc1C
InChI:
InChI=1S/C14H12O2/c1-10-6-2-3-7-11(10)12-8-4-5-9-13(12)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey:
GOAWMKUDICJPHY-UHFFFAOYSA-N

Cite this record

CBID:143898 http://www.chembase.cn/molecule-143898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methylphenyl)benzoic acid
IUPAC Traditional name
2-(2-methylphenyl)benzoic acid
Synonyms
2′-Methylbiphenyl-2-carboxylic acid
2'-methylbiphenyl-2-carboxylic acid
CAS Number
7111-77-5
MDL Number
MFCD03425974
PubChem SID
162238115
PubChem CID
6424523

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6424523 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6776254  H Acceptors
H Donor LogD (pH = 5.5) 1.9710546 
LogD (pH = 7.4) 0.47712597  Log P 3.7914755 
Molar Refractivity 63.4916 cm3 Polarizability 25.412527 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Empirical Formula (Hill Notation)
C14H12O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00346 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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