2,2-difluoro-1-methylcyclopropane-1-carboxylic acid

• ChemBase ID: 51450
• Molecular Formular: C5H6F2O2
• Molecular Mass: 136.0967464
• Monoisotopic Mass: 136.03358587
• SMILES: C1(C(C1)(F)F)(C(=O)O)C
• Canonical SMILES: OC(=O)C1(C)CC1(F)F
• InChI: InChI=1S/C5H6F2O2/c1-4(3(8)9)2-5(4,6)7/h2H2,1H3,(H,8,9)
• InChIKey: HLFLYOQLHYYNLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-1-methylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-difluoro-1-methylcyclopropane-1-carboxylic acid
• Synonyms: ( )-2,2-Difluoro-1-methylcyclopropanecarboxylic acid; (±)-2,2-Difluoro-1-methylcyclopropane-carboxylic acid; 2,2-difluoro-1-methylcyclopropane-1-carboxylic acid; 2,2-Difluoro-1-Methylcyclopropanecarboxylic acid

Database IDs

• CAS Number: 128073-33-6
• MDL Number: MFCD07777163
• PubChem SID: 162056213
• PubChem CID: 14695229

CALCULATED PROPERTIES

• Acid pKa: 3.6854103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8289712
• LogD (pH = 7.4): -2.3273625
• Log P: 0.98392993
• Molar Refractivity: 24.8753 cm^3
• Polarizability: 9.58467 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C
• Hydrophobicity(logP): 0.965

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%