2-[4-(propan-2-yl)phenyl]acetic acid

• ChemBase ID: 10628
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1c(ccc(c1)CC(=O)O)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CC(=O)O)C
• InChI: InChI=1S/C11H14O2/c1-8(2)10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: RERBQXVRXYCGLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenyl]acetic acid
• IUPAC Traditional name: (4-isopropylphenyl)acetic acid
• Synonyms: p-ISOPROPYL PHENYLACETIC ACID; 4-Isopropylphenylacetic acid; 2-[4-(propan-2-yl)phenyl]acetic acid; 4-Isopropylphenylacetic acid; 4-(Prop-2-yl)phenylacetic acid; 4-(Carboxymethyl)cumene; 2-(4-isopropylphenyl)acetic acid; 4-异丙基苯乙酸

Database IDs

• CAS Number: 4476-28-2
• EC Number: 224-755-2
• MDL Number: MFCD00041035
• Beilstein Number: 2328756
• PubChem SID: 160973935
• PubChem CID: 78230

CALCULATED PROPERTIES

• Acid pKa: 4.7968507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0750136
• LogD (pH = 7.4): 0.30040428
• Log P: 2.8560033
• Molar Refractivity: 51.5564 cm^3
• Polarizability: 19.962221 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C; 51-52°C; 51-52°C
• Hydrophobicity(logP): 2.841

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%; 98+%