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

• ChemBase ID: 237962
• Molecular Formular: C10H8Cl2O2
• Molecular Mass: 231.07532
• Monoisotopic Mass: 229.99013486
• SMILES: C1(c2c(Cl)cccc2Cl)(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1(CC1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C10H8Cl2O2/c11-6-2-1-3-7(12)8(6)10(4-5-10)9(13)14/h1-3H,4-5H2,(H,13,14)
• InChIKey: NXQXLGUJHJYCST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichlorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(2,6-dichlorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(2,6-dichlorophenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11036987
• PubChem SID: 164293872
• PubChem CID: 28937702

CALCULATED PROPERTIES

• Acid pKa: 3.4213037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3871695
• LogD (pH = 7.4): 0.056926515
• Log P: 3.454358
• Molar Refractivity: 54.2485 cm^3
• Polarizability: 21.309992 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 3.184

Product Information

• Purity: 95%