4-Pentyl-4'-biphenylcarboxylic Acid

HCID 2063335

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Grundinformationen

CAS: 59662-47-4
Standard-SMILES: CCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: VRGQQLFRUKMDSW-UHFFFAOYSA-N
Summenformel: C18H20O2
Durchschnittliche Molmasse: 268,3 g/mol
Monoisotopische Masse: 268,14632988

Namen und Bezeichner

Bevorzugter Name: 4-Pentyl-4'-biphenylcarboxylic Acid
IUPAC: 4-(4-pentylphenyl)benzoic acid
Englischer Name: 4-(4-n-Pentylphenyl)benzoic acid
Summenformel: C18H20O2
Molmasse: 268.35

Namen und Synonyme

4-Pentyl-4'-biphenylcarboxylic acid4'-pentyl[1,1'-biphenyl]-4-carboxylic acid4'-Pentyl(1,1'-biphenyl)-4-carboxylic acidRefChem:526257679-502-259662-47-44-(4-pentylphenyl)benzoic acid4'-Pentyl-[1,1'-biphenyl]-4-carboxylic acid4-(4-n-pentylphenyl)benzoic acidMFCD00222813CHEMBL1972924'-Pentyl-biphenyl-4-carboxylic acid

Weitere Namen anzeigen

Np(4-N-pentylphenyl)benzoicacid4-Pentylbiphenyl-4'-carboxylic acid4-N-PENTYLBIPHENYL-4'-CARBOXYLIC ACID

[1,1'-Biphenyl]-4-carboxylicacid, 4'-pentyl-4-Carboxy-4''-pentylbiphenylSCHEMBL1367039RARECHEM AL BO 0384DTXSID203662364-(4-n-pentylphenyl)-benzoic acidBDBM50475527SBB059169

Datenbank-Bezeichner

CAS: 59662-47-4
PubChem CID: 2063335
DTXSID: DTXSID20366236
ChEMBL: CHEMBL197292
EC Number: 679-502-2
Nikkaji: J1.192.787D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 6,1
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 6
Schwere Atome: 20
Formalladung: 0
Komplexität: 284

Physikochemische Eigenschaften

Schmelzpunkt: 268 °C · 268 °C (polymorph)(Solv: methanol (67-56-1))
Siedepunkt: 425.6 · 425.6±34.0 °C(Predicted)
Dichte: 1.075 · 1.075±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.22 · 4.22±0.10(Predicted)
CAS Datenbank: 59662 · 59662-47-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (50%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (50%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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.