1-(2-fluorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 62442
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: C1(CC1)(c1c(F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C10H9FO2/c11-8-4-2-1-3-7(8)10(5-6-10)9(12)13/h1-4H,5-6H2,(H,12,13)
• InChIKey: MVQOOJNHXHBCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-fluorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(2-Fluoro-phenyl)-cyclopropanecarboxylic acid; 1-(2-fluorophenyl)cyclopropanecarboxylic acid; 1-(2-Fluorophenyl)cyclopropanecarboxylic acid; 1-Carboxy-1-(2-fluorophenyl)cyclopropane; 1-(2-Fluorophenyl)cyclopropane-1-carboxylic acid

Database IDs

• CAS Number: 306298-00-0
• MDL Number: MFCD07186439
• PubChem SID: 162028181
• PubChem CID: 3159680

CALCULATED PROPERTIES

• Acid pKa: 3.8042521
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6908819
• LogD (pH = 7.4): -0.87145394
• Log P: 2.3889706
• Molar Refractivity: 44.8553 cm^3
• Polarizability: 17.187252 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.901

Safety Information

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

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C10H9FO2

DETAILS

Sigma Aldrich - CBR00122

Other Notes
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