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7148-03-0 molecular structure
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2-(4-methylphenyl)benzoic acid

ChemBase ID: 75156
Molecular Formular: C14H12O2
Molecular Mass: 212.24388
Monoisotopic Mass: 212.08372962
SMILES and InChIs

SMILES:
OC(=O)c1ccccc1c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)c1ccccc1C(=O)O
InChI:
InChI=1S/C14H12O2/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey:
ZSTUEICKYWFYIC-UHFFFAOYSA-N

Cite this record

CBID:75156 http://www.chembase.cn/molecule-75156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylphenyl)benzoic acid
IUPAC Traditional name
2-(4-methylphenyl)benzoic acid
Synonyms
4'-Methyl-biphenyl-2-carboxylic acid
4′-Methyl-2-biphenylcarboxylic acid
2-(p-TOLUYL)BENZOIC ACID
4'-Methyl-[1,1'-biphenyl]-2-carboxylic acid
2-(4-methylphenyl)benzoic acid
4′-甲基-2-联苯基羧酸
CAS Number
7148-03-0
EC Number
230-462-0
MDL Number
MFCD00045826
PubChem SID
162040074
24869570
PubChem CID
81568

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6857553  H Acceptors
H Donor LogD (pH = 5.5) 1.9789075 
LogD (pH = 7.4) 0.4803192  Log P 3.7914755 
Molar Refractivity 63.4916 cm3 Polarizability 25.411743 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
137-145°C expand Show data source
146 - 148°C expand Show data source
146-148 °C(lit.) expand Show data source
Hydrophobicity(logP)
3.392 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H4C6H4CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05218674 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 459550 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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