2-(2,6-dichlorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 78271
• Molecular Formular: C10H8Cl2O2
• Molecular Mass: 231.07532
• Monoisotopic Mass: 229.99013486
• SMILES: O=C(C1C(C1)c1c(cccc1Cl)Cl)O
• Canonical SMILES: OC(=O)C1CC1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C10H8Cl2O2/c11-7-2-1-3-8(12)9(7)5-4-6(5)10(13)14/h1-3,5-6H,4H2,(H,13,14)
• InChIKey: UJOYJHSCWRJSST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(2,6-dichlorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-Carboxy-2-(2,6-dichlorophenyl)cyclopropane; 2-(2-Carboxycycloprop-1-yl)-1,3-dichlorobenzene; 2-(2,6-Dichlorophenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12068285
• PubChem SID: 162043055
• PubChem CID: 43810312

CALCULATED PROPERTIES

• Acid pKa: 3.5488012
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2406515
• LogD (pH = 7.4): -0.17486598
• Log P: 3.1853628
• Molar Refractivity: 54.2961 cm^3
• Polarizability: 21.30891 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.374

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%