o-Phenylbenzoesure

o-Phenylbenzoic acid

HCID 70357CAS 51317-27-2

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Grundinformationen

Standard-SMILES: O=C(O)c1ccccc1-c1ccccc1
InChIKey: ILYSAKHOYBPSPC-UHFFFAOYSA-N
Summenformel: C13H10O2
Durchschnittliche Molmasse: 198,22 g/mol
Monoisotopische Masse: 198,06807956

Namen und Bezeichner

Bevorzugter Name: o-Phenylbenzoic acid
IUPAC: 2-phenylbenzoic acid
Lokaler Name: o-Phenylbenzoesure
Englischer Name: 2-Biphenylcarboxylic acid
Summenformel: C13H10O2
Molmasse: 198.22

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 219

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 111 · 111-113 °C(lit.)
Siedepunkt: 199 °C10 · 199 °C10 mm Hg(lit.)
Dichte: 1.1184 · 1.1184 (rough estimate)
Brechungsindex: 1.5954 · 1.5954 (estimate)
Flammpunkt: 343 · 343-344°C
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder
pka: 3.46 · 3.46(at 25℃)
Farbe: White to beige
Wasserlöslichkeit: 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 Datenbank: 947 · 947-84-2(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Biphenylcarboxylic acid(947-84-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29163900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39-37
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden2-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.