2-(3,5-dichlorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 88310
• Molecular Formular: C10H8Cl2O2
• Molecular Mass: 231.07532
• Monoisotopic Mass: 229.99013486
• SMILES: OC(=O)C1CC1c1cc(cc(c1)Cl)Cl
• Canonical SMILES: OC(=O)C1CC1c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C10H8Cl2O2/c11-6-1-5(2-7(12)3-6)8-4-9(8)10(13)14/h1-3,8-9H,4H2,(H,13,14)
• InChIKey: IXQKEOPPCOTSSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(3,5-dichlorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(2-Carboxycycloprop-1-yl)-3,5-dichlorobenzene; 1-Carboxy-2-(3,5-dichlorophenyl)cyclopropane; 2-(3,5-Dichlorophenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12149922
• PubChem SID: 162075284
• PubChem CID: 21190549

CALCULATED PROPERTIES

• Acid pKa: 3.5494132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2412411
• LogD (pH = 7.4): -0.17466837
• Log P: 3.1853628
• Molar Refractivity: 54.2961 cm^3
• Polarizability: 21.303656 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.374

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%