8-(chloromethyl)-6-fluoro-2,4-dihydro-1,3-benzodioxine

• ChemBase ID: 8658
• Molecular Formular: C9H8ClFO2
• Molecular Mass: 202.6100232
• Monoisotopic Mass: 202.0196854
• SMILES: c1(cc(c2c(c1)COCO2)CCl)F
• Canonical SMILES: ClCc1cc(F)cc2c1OCOC2
• InChI: InChI=1S/C9H8ClFO2/c10-3-6-1-8(11)2-7-4-12-5-13-9(6)7/h1-2H,3-5H2
• InChIKey: FMONGDHUPLQOCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(chloromethyl)-6-fluoro-2,4-dihydro-1,3-benzodioxine
• IUPAC Traditional name: 8-(chloromethyl)-6-fluoro-2,4-dihydro-1,3-benzodioxine
• Synonyms: 8-(chloromethyl)-6-fluoro-4H-1,3-benzodioxine; 8-(Chloromethyl)-6-fluorobenzo-1,3-dioxane; 8-(Chloromethyl)-6-fluoro-4H-1,3-benzodioxine 97%; 8-(chloromethyl)-6-fluoro-4H-benzo[d][1,3]dioxine

Database IDs

• CAS Number: 131728-94-4
• MDL Number: MFCD00052603
• PubChem SID: 160971965
• PubChem CID: 2780137

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3598714
• LogD (pH = 7.4): 2.3598714
• Log P: 2.3598714
• Molar Refractivity: 47.0121 cm^3
• Polarizability: 18.089725 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C; 81-84°C
• Hydrophobicity(logP): 1.956

Safety Information

• Storage Warning: Corrosive
• TSCA Listed: false

Product Information

• Purity: 95%; 97%
• Classification: Derivatives & analogs of Natural Compounds