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

• ChemBase ID: 246784
• Molecular Formular: C13H10ClFO2S
• Molecular Mass: 284.7337032
• Monoisotopic Mass: 284.00740646
• SMILES: O1c2c(COC1c1cscc1)cc(cc2CCl)F
• Canonical SMILES: ClCc1cc(F)cc2c1OC(OC2)c1ccsc1
• InChI: InChI=1S/C13H10ClFO2S/c14-5-9-3-11(15)4-10-6-16-13(17-12(9)10)8-1-2-18-7-8/h1-4,7,13H,5-6H2
• InChIKey: HGXNLEANEOJHIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(chloromethyl)-6-fluoro-2-(thiophen-3-yl)-2,4-dihydro-1,3-benzodioxine
• IUPAC Traditional name: 8-(chloromethyl)-6-fluoro-2-(thiophen-3-yl)-2,4-dihydro-1,3-benzodioxine
• Synonyms: 8-(chloromethyl)-6-fluoro-2-thien-3-yl-4H-1,3-benzodioxine

Database IDs

• MDL Number: MFCD06655351
• PubChem SID: 164302694
• PubChem CID: 4961972

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0805635
• LogD (pH = 7.4): 4.0805635
• Log P: 4.0805635
• Molar Refractivity: 68.6586 cm^3
• Polarizability: 26.311092 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 3.296

Product Information

• Purity: 95%