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

• ChemBase ID: 276116
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C1(C(C1)c1cc(O)ccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC1c1cccc(c1)O
• InChI: InChI=1S/C10H10O3/c11-7-3-1-2-6(4-7)8-5-9(8)10(12)13/h1-4,8-9,11H,5H2,(H,12,13)
• InChIKey: LDZRHXKNIDKRBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19283753
• PubChem SID: 164332026
• PubChem CID: 21901117

CALCULATED PROPERTIES

• Acid pKa: 4.079438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24028203
• LogD (pH = 7.4): -1.441827
• Log P: 1.6737082
• Molar Refractivity: 46.6674 cm^3
• Polarizability: 18.098717 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.281

Product Information

• Purity: 95%