1-(2,4-dichlorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 44776
• Molecular Formular: C10H8Cl2O2
• Molecular Mass: 231.07532
• Monoisotopic Mass: 229.99013486
• SMILES: C1(c2c(cc(cc2)Cl)Cl)(CC1)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)C1(CC1)C(=O)O
• InChI: InChI=1S/C10H8Cl2O2/c11-6-1-2-7(8(12)5-6)10(3-4-10)9(13)14/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: MIBWNJWOBDYPRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(2,4-Dichlorophenyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 84604-70-6
• MDL Number: MFCD00044817
• PubChem SID: 162049539
• PubChem CID: 736103

CALCULATED PROPERTIES

• Acid pKa: 3.4223747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.388195
• LogD (pH = 7.4): 0.057207502
• Log P: 3.454358
• Molar Refractivity: 54.2485 cm^3
• Polarizability: 21.305555 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%