3-[(cyclopropylmethoxy)methyl]-4-fluorobenzoic acid

• ChemBase ID: 284688
• Molecular Formular: C12H13FO3
• Molecular Mass: 224.2282232
• Monoisotopic Mass: 224.0848725
• SMILES: C(=O)(c1cc(c(cc1)F)COCC1CC1)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)COCC1CC1)F
• InChI: InChI=1S/C12H13FO3/c13-11-4-3-9(12(14)15)5-10(11)7-16-6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,14,15)
• InChIKey: TZOUSMITFYIHON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopropylmethoxy)methyl]-4-fluorobenzoic acid
• IUPAC Traditional name: 3-[(cyclopropylmethoxy)methyl]-4-fluorobenzoic acid
• Synonyms: 3-[(cyclopropylmethoxy)methyl]-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD17287618
• PubChem SID: 180670219
• PubChem CID: 56829069

CALCULATED PROPERTIES

• Acid pKa: 4.1663303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0792838
• LogD (pH = 7.4): -0.6261961
• Log P: 2.4298847
• Molar Refractivity: 57.0397 cm^3
• Polarizability: 21.549788 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.757

Product Information

• Purity: 95%