2-fluoro-4-(heptyloxy)benzoic acid

• ChemBase ID: 100057
• Molecular Formular: C14H19FO3
• Molecular Mass: 254.2972632
• Monoisotopic Mass: 254.13182269
• SMILES: OC(=O)c1c(cc(cc1)OCCCCCCC)F
• Canonical SMILES: CCCCCCCOc1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C14H19FO3/c1-2-3-4-5-6-9-18-11-7-8-12(14(16)17)13(15)10-11/h7-8,10H,2-6,9H2,1H3,(H,16,17)
• InChIKey: MOAUWOLMECDVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(heptyloxy)benzoic acid
• IUPAC Traditional name: 2-fluoro-4-(heptyloxy)benzoic acid
• Synonyms: 2-Fluoro-4-(heptyloxy)benzoic acid 97%

Database IDs

• MDL Number: MFCD00142914
• PubChem SID: 162086255
• PubChem CID: 2774475

CALCULATED PROPERTIES

• Acid pKa: 3.611662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3893576
• LogD (pH = 7.4): 0.93453
• Log P: 4.273464
• Molar Refractivity: 67.6704 cm^3
• Polarizability: 25.910603 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant