2-hydroxy-4-(propan-2-yl)benzoic acid

• ChemBase ID: 261269
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(c(cc(cc1)C(C)C)O)C(=O)O
• Canonical SMILES: CC(c1ccc(c(c1)O)C(=O)O)C
• InChI: InChI=1S/C10H12O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h3-6,11H,1-2H3,(H,12,13)
• InChIKey: QHKBRMHTGGMYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(propan-2-yl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-4-isopropylbenzoic acid
• Synonyms: 2-hydroxy-4-(propan-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD11203646
• PubChem SID: 164317179
• PubChem CID: 19379583

CALCULATED PROPERTIES

• Acid pKa: 2.9585638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.72208434
• LogD (pH = 7.4): -0.25703508
• Log P: 3.2222726
• Molar Refractivity: 49.4859 cm^3
• Polarizability: 18.717163 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 3.614

Product Information

• Purity: 95%