3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 57614
• Molecular Formular: C8H10Cl2O2
• Molecular Mass: 209.0698
• Monoisotopic Mass: 208.00578492
• SMILES: C1(C(C1(C)C)C(=O)O)C=C(Cl)Cl
• Canonical SMILES: ClC(=CC1C(C1(C)C)C(=O)O)Cl
• InChI: InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)
• InChIKey: LLMLSUSAKZVFOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• Synonyms: 3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid; 3-(2,2-Dichlorovinyl)-2,2-dimethyl-cyclopropanecarboxylic acid

Database IDs

• CAS Number: 55701-03-6; 55701-05-8
• MDL Number: MFCD00137937
• PubChem SID: 162062377
• PubChem CID: 91658

CALCULATED PROPERTIES

• Acid pKa: 3.8872366
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.70744514
• LogD (pH = 7.4): -0.8946936
• Log P: 2.325445
• Molar Refractivity: 58.6599 cm^3
• Polarizability: 18.821106 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false