3'-Methoxy-biphenyl-3-carboxylic acid

HCID 2759550CAS 168618-45-9

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Grundinformationen

Standard-SMILES: COc1cccc(-c2cccc(C(=O)O)c2)c1
InChIKey: JFPVSZXZHHOWMI-UHFFFAOYSA-N
Summenformel: C14H12O3
Durchschnittliche Molmasse: 228,24 g/mol
Monoisotopische Masse: 228,07864424

Namen und Bezeichner

Bevorzugter Name: 3'-Methoxy-biphenyl-3-carboxylic acid
IUPAC: 3-(3-methoxyphenyl)benzoic acid
Englischer Name: 3'-Methoxy-biphenyl-3-carboxylic acid
Summenformel: C14H12O3
Molmasse: 228.24

Namen und Synonyme

3'-Methoxy-biphenyl-3-carboxylic acidRefChem:484698681-343-9168618-45-93'-Methoxybiphenyl-3-carboxylic acid3-(3-methoxyphenyl)benzoic Acid3'-methoxy-[1,1'-biphenyl]-3-carboxylic acidMFCD034245983'-Methoxy-[1,1'-biphenyl]-3-carboxylicacid[1,1'-Biphenyl]-3-carboxylic acid, 3'-methoxy-DTXSID003748343'-methoxy-3-biphenylcarboxylic acid

Weitere Namen anzeigen

AKOS BAR-0014CHEMBRDG-BB 4400433RARECHEM AL BE 1349

NCGC00374147-01CS-01726173/'-METHOXY-BIPHENYL-3-CARBOXYLIC ACIDXEVAMY209493-biphenyl-(3'-methoxy)carboxylic acidFT-07244683'-methoxy[1,1'-biphenyl]-3-carboxylic acid

Datenbank-Bezeichner

CAS: 168618-45-9
PubChem CID: 2759550
DTXSID: DTXSID00374834
ChEMBL: CHEMBL4160290
EC Number: 681-343-9

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: 264

Physikochemische Eigenschaften

Siedepunkt: 417.3 · 417.3±28.0 °C(Predicted)
Dichte: 1.193 · 1.193±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.11 · 4.11±0.10(Predicted)
CAS Datenbank: 168618 · 168618-45-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 5 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (20%)；Acute Tox. 4 (20%)；Acute Tox. 4 (20%)

Sicherheitsdaten

hs_code: 2916399090
hazard_code: Xi
hazard_note: Irritant

Chemie und Industrie

Anwendungen

Verwenden3''-Methoxy[1,1''-biphenyl]-3-carboxylic Acid is used as a reagent in the preparation of pyridinylhydrazide derivatives as antifungal agents.