2-chloro-2-fluorocyclopropane-1-carboxylic acid

• ChemBase ID: 100719
• Molecular Formular: C4H4ClFO2
• Molecular Mass: 138.5247632
• Monoisotopic Mass: 137.98838527
• SMILES: ClC1(F)CC1C(=O)O
• Canonical SMILES: OC(=O)C1CC1(F)Cl
• InChI: InChI=1S/C4H4ClFO2/c5-4(6)1-2(4)3(7)8/h2H,1H2,(H,7,8)
• InChIKey: FOAOSDYEDASXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-fluorocyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-chloro-2-fluorocyclopropane-1-carboxylic acid
• Synonyms: 2-Chloro-2-fluorocyclopropane-1-carboxylic acid 98%

Database IDs

• CAS Number: 137081-42-6
• MDL Number: MFCD04972722
• PubChem SID: 162087756
• PubChem CID: 15099074

CALCULATED PROPERTIES

• Acid pKa: 3.2861052
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3346901
• LogD (pH = 7.4): -2.567664
• Log P: 0.8613428
• Molar Refractivity: 25.2928 cm^3
• Polarizability: 9.832064 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive