7-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

• ChemBase ID: 802993
• Molecular Formular: C10H9FO3
• Molecular Mass: 196.1750632
• Monoisotopic Mass: 196.05357237
• SMILES: c1(cc2c(cc1)CCC(O2)C(=O)O)F
• Canonical SMILES: OC(=O)C1CCc2c(O1)cc(cc2)F
• InChI: InChI=1S/C10H9FO3/c11-7-3-1-6-2-4-8(10(12)13)14-9(6)5-7/h1,3,5,8H,2,4H2,(H,12,13)
• InChIKey: JYXWUWXJDMWTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• IUPAC Traditional name: 7-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• Synonyms: 7-FLUORO-3,4-DIHYDRO-2H-1-BENZOPYRAN-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.2218587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.124061435
• LogD (pH = 7.4): -1.3088442
• Log P: 2.1326733
• Molar Refractivity: 46.4781 cm^3
• Polarizability: 17.923977 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%