2-[4-(propan-2-yl)phenyl]cyclopropane-1-carboxylic acid

• ChemBase ID: 278088
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C1(C(C1)c1ccc(cc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1ccc(cc1)C1CC1C(=O)O)C
• InChI: InChI=1S/C13H16O2/c1-8(2)9-3-5-10(6-4-9)11-7-12(11)13(14)15/h3-6,8,11-12H,7H2,1-2H3,(H,14,15)
• InChIKey: NOGUBTGKXFAAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenyl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(4-isopropylphenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-[4-(propan-2-yl)phenyl]cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11053318
• PubChem SID: 164333998
• PubChem CID: 43810292

CALCULATED PROPERTIES

• Acid pKa: 4.7553105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4064176
• LogD (pH = 7.4): 0.6298357
• Log P: 3.2222826
• Molar Refractivity: 58.8773 cm^3
• Polarizability: 22.917957 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 3.375

Product Information

• Purity: 95%