2-(3-methylphenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 267436
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(C(C1)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)C1CC1c1cccc(c1)C
• InChI: InChI=1S/C11H12O2/c1-7-3-2-4-8(5-7)9-6-10(9)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13)
• InChIKey: UCXIWZIPSQJEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(3-methylphenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(3-methylphenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11895895
• PubChem SID: 164323346
• PubChem CID: 21190523

CALCULATED PROPERTIES

• Acid pKa: 4.6580596
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5912576
• LogD (pH = 7.4): -0.18641175
• Log P: 2.490695
• Molar Refractivity: 49.7277 cm^3
• Polarizability: 19.236397 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.447

Product Information

• Purity: 95%