2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl chloride

• ChemBase ID: 31672
• Molecular Formular: C11H11ClO3
• Molecular Mass: 226.65624
• Monoisotopic Mass: 226.03967189
• SMILES: c12c(OCCCO2)ccc(c1)CC(=O)Cl
• Canonical SMILES: ClC(=O)Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C11H11ClO3/c12-11(13)7-8-2-3-9-10(6-8)15-5-1-4-14-9/h2-3,6H,1,4-5,7H2
• InChIKey: BKGHJCAAKGYCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl chloride
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl chloride
• Synonyms: (3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-acetyl chloride

Database IDs

• MDL Number: MFCD08059611
• PubChem SID: 160994979
• PubChem CID: 16451761

CALCULATED PROPERTIES

• Acid pKa: 14.911106
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.717416
• LogD (pH = 7.4): 1.717416
• Log P: 1.717416
• Molar Refractivity: 57.0469 cm^3
• Polarizability: 22.135866 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false