[1,1'-Biphenyl]-4,4'-dicarbonsure

(1,1'-Biphenyl)-4,4'-dicarboxylic acid

HCID 13084CAS 787-70-2

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: NEQFBGHQPUXOFH-UHFFFAOYSA-N
Summenformel: C14H10O4
Durchschnittliche Molmasse: 242,23 g/mol
Monoisotopische Masse: 242,0579088

Namen und Bezeichner

Bevorzugter Name: (1,1'-Biphenyl)-4,4'-dicarboxylic acid
IUPAC: 4-(4-carboxyphenyl)benzoic acid
Lokaler Name: [1,1'-Biphenyl]-4,4'-dicarbonsure
Englischer Name: Biphenyl-4,4'-dicarboxylic acid
Summenformel: C14H10O4
Molmasse: 242.23

Namen und Synonyme

787-70-2[1,1'-Biphenyl]-4,4'-dicarboxylic acid4,4'-BIPHENYLDICARBOXYLIC ACID4,4'-Bibenzoic acid4,4'-Dicarboxybiphenylp,p'-Diphenic acid(1,1'-Biphenyl)-4,4'-dicarboxylic acidNSC-600165D8ABY24N2DTXSID70611404,4'-DIPHENYL DICARBOXYLIC ACIDRefChem:391085

Weitere Namen anzeigen

DK7488usafdo-69Biphenyl-4,4BIBENZOIC ACID-4,4’-dicarboxyL4,4'-Diphenit acid

DTXCID1048128212-328-3Biphenyl-4,4'-dicarboxylic acid4-(4-carboxyphenyl)benzoic acid84787-70-24,4'-Diphenic acidUSAF DO-694,4'-Dibenzoic Acid

Datenbank-Bezeichner

CAS: 787-70-2
PubChem CID: 13084
DTXSID: DTXSID7061140
ChEMBL: CHEMBL3593502
UNII: 5D8ABY24N2
EC Number: 212-328-3
Nikkaji: J21.942H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 18
Formalladung: 0
Komplexität: 278

Experimentelle und physikochemische Eigenschaften

Physical DescriptionCoarse white powder; [3M MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · >300 °C(lit.)
Siedepunkt: 482.5 · 482.5±38.0 °C(Predicted)
Dichte: 1.347 · 1.347±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.77 · 3.77±0.10(Predicted)
Aggregatzustand: Powder
Farbe: White to light beige
BRN: 523308 · 523308
InChI: InChI=1S/C14H10O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKey: NEQFBGHQPUXOFH-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(C(O)=O)C=C2)=CC=C(C(O)=O)C=C1
CAS Datenbank: 787 · 787-70-2(CAS DataBase Reference)
EPA chemische Informationen: 1 · [1,1'-Biphenyl]-4,4'-dicarboxylic acid (787-70-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.