(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methanol

• ChemBase ID: 95523
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: O1c2c(cc(cc2COC1)F)CO
• Canonical SMILES: OCc1cc(F)cc2c1OCOC2
• InChI: InChI=1S/C9H9FO3/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-2,11H,3-5H2
• InChIKey: YLADDVZIEBXWQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methanol
• IUPAC Traditional name: (6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methanol
• Synonyms: (6-fluoro-4H-1,3-benzodioxin-8-yl)methanol

Database IDs

• CAS Number: 306934-89-4
• MDL Number: MFCD02677744
• PubChem SID: 162082172
• PubChem CID: 2779909

CALCULATED PROPERTIES

• Acid pKa: 14.461675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0052794
• LogD (pH = 7.4): 1.0052794
• Log P: 1.0052794
• Molar Refractivity: 43.9611 cm^3
• Polarizability: 16.865381 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-74°C

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon

Product Information

• Purity: 90%