4-(propan-2-yl)benzoic acid

• ChemBase ID: 69884
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C(=O)(c1ccc(cc1)C(C)C)O
• Canonical SMILES: CC(c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
• InChIKey: CKMXAIVXVKGGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)benzoic acid
• IUPAC Traditional name: 4-isopropylbenzoic acid
• Synonyms: 4-Isopropyl benzoic acid; 4-Isopropylbenzoic acid; p-ISOPROPYLBENZOIC ACID; Cumic acid; Cuminic acid; 4-Isopropylbenzoic acid; 4-(propan-2-yl)benzoic acid; 枯茗酸; 枯酸; 4-异丙基苯甲酸

Database IDs

• CAS Number: 536-66-3
• EC Number: 208-642-5
• MDL Number: MFCD00002564
• Merck Index: 142618
• PubChem SID: 162035609; 24856271
• PubChem CID: 10820

CALCULATED PROPERTIES

• Acid pKa: 4.234588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.589831
• LogD (pH = 7.4): -0.13378847
• Log P: 2.8758378
• Molar Refractivity: 47.505 cm^3
• Polarizability: 18.094479 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-120 °C(lit.); 117-120°C; 118 - 120°C
• Hydrophobicity(logP): 3.312

Safety Information

• Storage Warning: IRRITANT
• RTECS: DH3850500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%; 95%; 95+%; 98%; 99%
• Linear Formula: (CH3)2CHC6H4CO2H

DETAILS

MP Biomedicals - 02155113

(Cumic acid; Cuminic acid) Purity: 95% Crystalline

Sigma Aldrich - 268402

Packaging
25 g in poly bottle
5 g in glass bottle