o-Phenylbenzoic acid

HCID 70357

Notes Reactions

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Basic information

CAS: 51317-27-2
Standard SMILES: O=C(O)c1ccccc1-c1ccccc1
InChIKey: ILYSAKHOYBPSPC-UHFFFAOYSA-N
Molecular formula: C13H10O2
Average molar mass: 198.22 g/mol
Monoisotopic mass: 198.06807956

Names & identifiers

Preferred name: o-Phenylbenzoic acid
IUPAC: 2-phenylbenzoic acid
English name: 2-Biphenylcarboxylic acid
Molecular formula: C13H10O2
Molecular weight: 198.22

Names & synonyms

o-Phenylbenzoic acidEINECS 213-432-1NSC 76051RefChem:855312213-432-12-Biphenylcarboxylic acid947-84-22-Phenylbenzoic acid[1,1'-Biphenyl]-2-carboxylic acidBiphenyl-2-carboxylic acidBiphenylcarboxylic acidMFCD00002463

Show more names

carboxyL2-BiphenyLOrtho-phenyl benzoic acid-[(1,4’Conivaptan-1-Bipiperidine

1,1'-Biphenyl-2-carboxylic acid51317-27-2Diphenyl-2-carboxylic acidCHEMBL3092388(1,1'-Biphenyl)carboxylic acidphenylbenzoic acid2-phenyl benzoic acid2-phenyl-benzoic acid

Database identifiers

CAS: 51317-27-2、947-84-2
PubChem CID: 70357
DTXSID: DTXSID30870814
ChEMBL: CHEMBL3092388
EC Number: 213-432-1
Nikkaji: J134.392K

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 219

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 111 · 111-113 °C(lit.)
Boiling point: 199 °C10 · 199 °C10 mm Hg(lit.)
Density: 1.1184 · 1.1184 (rough estimate)
refractive index: 1.5954 · 1.5954 (estimate)
Flash point: 343 · 343-344°C
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
pka: 3.46 · 3.46(at 25℃)
color: White to beige
Water Solubility: insoluble
BRN: 974075 · 974075
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
SMILES: C1(C2=CC=CC=C2)=CC=CC=C1C(O)=O
CAS DataBase Reference: 947 · 947-84-2(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2-Biphenylcarboxylic acid(947-84-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39-37
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29163900 · 29163900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29163900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39-37
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 2 items

Uses2-Biphenylcarboxylic acid is used in the preparation of neuropeptide FF receptor antagonists. In addition it is used in the synthesis of disubstituted piperidines as orexin receptor antagonists.

UsesIt is used as a pharmaceutical intermediate. he reaction of 2-substituted biphenyl-2-carboxylic acids (where the 2-substituent is H, CO2H, NO2, Cl, OMe, or CO2Me) with lead tetra-acetate in refluxing benzene solution, under a nitrogen atmosphere, affords 3,4-benzocoumarin as a major organic product.