6-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 277631
• Molecular Formular: C15H11ClO3
• Molecular Mass: 274.69904
• Monoisotopic Mass: 274.03967189
• SMILES: C(=O)(c1c(Cl)cccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: Clc1ccccc1C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H11ClO3/c16-12-4-2-1-3-11(12)15(17)10-5-6-13-14(9-10)19-8-7-18-13/h1-6,9H,7-8H2
• InChIKey: ZYMLUQLZIRHDPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxine
• Synonyms: 6-[(2-chlorophenyl)carbonyl]-2,3-dihydro-1,4-benzodioxine

Database IDs

• MDL Number: MFCD00604246
• PubChem SID: 164333541
• PubChem CID: 769178

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.549776
• LogD (pH = 7.4): 3.549776
• Log P: 3.549776
• Molar Refractivity: 72.3957 cm^3
• Polarizability: 28.171322 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.86

Product Information

• Purity: 95%