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

• ChemBase ID: 244668
• Molecular Formular: C10H9FO3
• Molecular Mass: 196.1750632
• Monoisotopic Mass: 196.05357237
• SMILES: C1(C(=O)O)Cc2c(OC1)ccc(c2)F
• Canonical SMILES: OC(=O)C1Cc2cc(F)ccc2OC1
• InChI: InChI=1S/C10H9FO3/c11-8-1-2-9-6(4-8)3-7(5-14-9)10(12)13/h1-2,4,7H,3,5H2,(H,12,13)
• InChIKey: POJZDZQAEYSLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• IUPAC Traditional name: 6-fluoro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• Synonyms: 6-fluoro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid; 6-FLUOROCHROMANE-3-CARBOXYLIC ACID

Database IDs

• MDL Number: MFCD10696110
• PubChem SID: 164300578
• PubChem CID: 53213710

CALCULATED PROPERTIES

• Acid pKa: 3.600521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07346952
• LogD (pH = 7.4): -1.521472
• Log P: 1.8213856
• Molar Refractivity: 46.7341 cm^3
• Polarizability: 17.924305 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.921

Product Information

• Purity: 95%; 98%