Home > Compound List > Compound details
947-84-2 molecular structure
click picture or here to close

2-phenylbenzoic acid

ChemBase ID: 24700
Molecular Formular: C13H10O2
Molecular Mass: 198.2173
Monoisotopic Mass: 198.06807956
SMILES and InChIs

SMILES:
c1(c(c2ccccc2)cccc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccccc1c1ccccc1
InChI:
InChI=1S/C13H10O2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,14,15)
InChIKey:
ILYSAKHOYBPSPC-UHFFFAOYSA-N

Cite this record

CBID:24700 http://www.chembase.cn/molecule-24700.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylbenzoic acid
IUPAC Traditional name
2-phenylbenzoic acid
Synonyms
2-Phenylbenzoic acid
Biphenyl-2-carboxylic acid
2-Biphenylcarboxylic acid
1,1'-Biphenyl-2-carboxylic acid
[1,1'-biphenyl]-2-carboxylic acid
2-CARBOXYL DIPHENYL
Biphenyl-2-carboxylic acid
2-苯基苯甲酸
联苯-2-羧酸
CAS Number
947-84-2
EC Number
213-432-1
MDL Number
MFCD00002463
Beilstein Number
974075
PubChem SID
24891722
160988007
24848637
PubChem CID
70357

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6807873  H Acceptors
H Donor LogD (pH = 5.5) 1.4606874 
LogD (pH = 7.4) -0.035057746  Log P 3.278054 
Molar Refractivity 58.4504 cm3 Polarizability 23.647158 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
110-114°C expand Show data source
111-113 °C expand Show data source
111-113 °C(lit.) expand Show data source
111-113°C°C expand Show data source
Boiling Point
199 °C/10 mmHg(lit.) expand Show data source
199°C°C/10mm expand Show data source
343-344°C 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
Download expand Show data source
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
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 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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (T) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5C6H4CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215222 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - B34702 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle