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158619-46-6 molecular structure
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3-(3-methylphenyl)benzoic acid

ChemBase ID: 91707
Molecular Formular: C14H12O2
Molecular Mass: 212.24388
Monoisotopic Mass: 212.08372962
SMILES and InChIs

SMILES:
OC(=O)c1cccc(c1)c1cccc(c1)C
Canonical SMILES:
Cc1cccc(c1)c1cccc(c1)C(=O)O
InChI:
InChI=1S/C14H12O2/c1-10-4-2-5-11(8-10)12-6-3-7-13(9-12)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey:
BJVLFJADOVATRU-UHFFFAOYSA-N

Cite this record

CBID:91707 http://www.chembase.cn/molecule-91707.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-methylphenyl)benzoic acid
IUPAC Traditional name
3-(3-methylphenyl)benzoic acid
Synonyms
3-Carboxy-3'-methylbiphenyl
3-(3-Methylphenyl)benzoic acid
3-(3-Carboxyphenyl)toluene
3'-Methyl-[1,1'-biphenyl]-3-carboxylic acid
3-(m-Tolyl)benzoic acid
3'-Methylbiphenyl-3-carboxylic acid
3'-methylbiphenyl-3-carboxylic acid
CAS Number
158619-46-6
MDL Number
MFCD00558892
PubChem SID
162078406
PubChem CID
747832

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 747832 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9985912  H Acceptors
H Donor LogD (pH = 5.5) 2.280641 
LogD (pH = 7.4) 0.631598  Log P 3.7914755 
Molar Refractivity 63.4916 cm3 Polarizability 25.407644 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
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
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
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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