2'-Methoxy-biphenyl-4-carboxylic acid

HCID 2759548CAS 5728-32-5

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Grundinformationen

Standard-SMILES: COc1ccccc1-c1ccc(C(=O)O)cc1
InChIKey: YQLGXBYAHYGABI-UHFFFAOYSA-N
Summenformel: C14H12O3
Durchschnittliche Molmasse: 228,24 g/mol
Monoisotopische Masse: 228,07864424

Namen und Bezeichner

Bevorzugter Name: 2'-Methoxy-biphenyl-4-carboxylic acid
IUPAC: 4-(2-methoxyphenyl)benzoic acid
Englischer Name: 2'-Methoxy-biphenyl-4-carboxylic acid
Summenformel: C14H12O3
Molmasse: 228.24

Namen und Synonyme

2'-Methoxy-biphenyl-4-carboxylic acidRefChem:439703672-097-35728-32-54-(2-methoxyphenyl)benzoic Acid2'-Methoxy-[1,1'-biphenyl]-4-carboxylic acidMFCD034246002'-methoxy-4-biphenylcarboxylic acid2'-methoxybiphenyl-4-carboxylic acid2'-methoxy[1,1'-biphenyl]-4-carboxylic acidCHEMBL4327852'-Methoxy-[1,1'-biphenyl]-4-carboxylicacid

Weitere Namen anzeigen

AKOS B025022AKOS BAR-0016CHEMBRDG-BB 4400427ART-CHEM-BB B025022

2'-methoxybiphenyl-4-carbonsaeureBDBM50060982AB92582NCGC00374155-012'-methoxy[1,1'-biphenyl]-4carboxylic acid[1,1'-Biphenyl]-4-carboxylic acid, 2'-methoxy-4-Biphenyl-(2'-methoxy)carboxylic acid4-Biphenyl-(2'-methoxy)carboxylicacid

Datenbank-Bezeichner

CAS: 5728-32-5
PubChem CID: 2759548
DTXSID: DTXSID80374832
ChEMBL: CHEMBL432785
EC Number: 672-097-3
Nikkaji: J1.149.675J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 256

Physikochemische Eigenschaften

storage temp.: 2 · 2-8°C
InChI: InChI=1S/C14H12O3/c1-17-13-5-3-2-4-12(13)10-6-8-11(9-7-10)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey: YQLGXBYAHYGABI-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2OC)=CC=C(C(O)=O)C=C1
CAS Datenbank: 5728 · 5728-32-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.