Biphenyl-2,2'-dicarbonsure

Diphenic acid

HCID 10210CAS 482-05-3

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Grundinformationen

Standard-SMILES: O=C(O)c1ccccc1-c1ccccc1C(=O)O
InChIKey: GWZCCUDJHOGOSO-UHFFFAOYSA-N
Summenformel: C14H10O4
Durchschnittliche Molmasse: 242,23 g/mol
Monoisotopische Masse: 242,0579088

Überblick

Diphenic acid is a dicarboxylic acid. It is a conjugate acid of a diphenate(1-). It derives from a hydride of a biphenyl.

Namen und Bezeichner

Bevorzugter Name: Diphenic acid
IUPAC: 2-(2-carboxyphenyl)benzoic acid
Lokaler Name: Biphenyl-2,2'-dicarbonsure
Englischer Name: Diphenic acid
Summenformel: C14H10O4
Molmasse: 242.23

Namen und Synonyme

DIPHENIC ACID482-05-3[1,1'-Biphenyl]-2,2'-dicarboxylic acid2,2'-Biphenyldicarboxylic acid2,2'-Bibenzoic acid2,2'-Dicarboxybiphenyl2,2'-Diphenic acidO,O'-Diphenic acidO,O'-Bibenzoic acidNSC-1966QY5X735ZIM(1,1'-Biphenyl)-2,2'-dicarboxylic acid

Weitere Namen anzeigen

O-PHENYL BENZOIC ACIDDiphenicBIPHENIC ACID2,2?Diphenit acidiphenicaci

DTXSID0060064CHEBI:23837RefChem:134636DTXCID6040610207-576-4Biphenyl-2,2'-dicarboxylic acid2-(2-carboxyphenyl)benzoic acidUNII-QY5X735ZIM

Datenbank-Bezeichner

CAS: 482-05-3
PubChem CID: 10210
DTXSID: DTXSID0060064
ChEMBL: CHEMBL79411
ChEBI: CHEBI:23837
UNII: QY5X735ZIM
EC Number: 207-576-4
Nikkaji: J5.783E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 18
Formalladung: 0
Komplexität: 294

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SpringerMaterials PropertiesBoiling point

LogP2.07

Vapor Pressure0.00000001 [mmHg]

Physical DescriptionSolid; [Merck Index] Beige powder; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 227 · 227-229 °C(lit.)
Siedepunkt: 345.05 °C · 345.05°C (rough estimate)
Dichte: 1.2695 · 1.2695 (rough estimate)
Brechungsindex: 1.5389 · 1.5389 (estimate)
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: almost transparency in Methanol
Aggregatzustand: powder to crystal
pka: 3.2 · pKa 3.20(H2O t=23.0) (Uncertain);5.06(H2O t=23.0) (Uncertain)
Farbe: White to Orange to Green
PH: 4 · 4-5 (H2O, 20℃)
Wasserlöslichkeit: insoluble (20 ºC)
Merck: 14 · 14,3310
BRN: 2053625 · 2053625
InChI: 1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKey: GWZCCUDJHOGOSO-UHFFFAOYSA-N
SMILES: OC(=O)c1ccccc1-c2ccccc2C(O)=O
CAS Datenbank: 482 · 482-05-3(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,2'-Biphenyldicarboxylic acid(482-05-3)
EPA chemische Informationen: 1 · [1,1'-Biphenyl]-2,2'-dicarboxylic acid (482-05-3)

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.