2-(4-Tolyl)propanoic acid

HCID 150866CAS 938-94-3

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Grundinformationen

Standard-SMILES: Cc1ccc(C(C)C(=O)O)cc1
InChIKey: KDYOFXPLHVSIHS-UHFFFAOYSA-N
Summenformel: C10H12O2
Durchschnittliche Molmasse: 164,2 g/mol
Monoisotopische Masse: 164,08372962

Namen und Bezeichner

Bevorzugter Name: 2-(4-Tolyl)propanoic acid
IUPAC: 2-(4-methylphenyl)propanoic acid
Englischer Name: 2-(4-Methylphenyl)propanoic acid
Summenformel: C10H12O2
Molmasse: 164.2

Namen und Synonyme

938-94-32-(p-Tolyl)propanoic acid2-(4-methylphenyl)propionic acid2-(4-Tolyl)propanoic acidalpha,4-Dimethylbenzeneacetic acid1635C8OCXWBenzeneacetic acid, alpha,4-dimethyl-RefChem:844992-(4-Methylphenyl)propanoic acid2-(P-TOLYL)PROPIONIC ACIDIbuprofen EP Impurity Dp-Methylhydratropic Acid

Weitere Namen anzeigen

2-p-Tolylpropanoic acidIbuprofen-32-(4-MethyL5932B+5242:5246IBUPROFEN IMP D2-(4-Methylphenyl)prIBUPROFEN IMPURITY D

MFCD01111378CHEMBL1902752-(4'-Methylphenyl)propionic acidPropanoic acid, 2-(4-methylphenyl)(2RS)-2-(4-Methylphenyl)propanoic Acid(+/-)-2-(P-METHYLPHENYL)PROPIONIC ACID2-(p-Methylphenyl)propionic Acid2-p-Tolylpropionic Acid

Datenbank-Bezeichner

CAS: 938-94-3
PubChem CID: 150866
DTXSID: DTXSID50917912
ChEMBL: CHEMBL190275
UNII: 1635C8OCXW
EC Number: 627-324-0
Nikkaji: J546.092A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 157

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index1386；1386

Physikochemische Eigenschaften

Schmelzpunkt: 37 · 37-42 °C(lit.)
Siedepunkt: 231.67 °C · 231.67°C (rough estimate)
Dichte: 1.0041 · 1.0041 (rough estimate)
Brechungsindex: 1.518 · 1.518-1.52
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.44 · 4.44±0.10(Predicted)
Farbe: White to Off-White
BRN: 2251315 · 2251315
InChI: InChI=1S/C10H12O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)
InChIKey: KDYOFXPLHVSIHS-UHFFFAOYSA-N
SMILES: C(C1C=CC(C)=CC=1)(C)C(=O)O
CAS Datenbank: 938 · 938-94-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.2%): 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 42 reports by companies from 5 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.