3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl chloride

• ChemBase ID: 80616
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: O1c2cc(ccc2OCCC1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C10H9ClO3/c11-10(12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6H,1,4-5H2
• InChIKey: DEUUMBWFBYMBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl chloride
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl chloride
• Synonyms: 7-(Chlorocarbonyl)-3,4-dihydro-2H-1,5-benzodioxepine; 7-(Chloroformyl)-3,4-dihydro-2H-1,5-benzodioxepine; 3,4-Dihydro-2H-1,5-benzodioxepine-7-carbonyl chloride

Database IDs

• CAS Number: 306934-86-1
• MDL Number: MFCD02677702
• PubChem SID: 162067736
• PubChem CID: 2776385

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7372507
• LogD (pH = 7.4): 1.7372507
• Log P: 1.7372507
• Molar Refractivity: 52.9955 cm^3
• Polarizability: 20.285225 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-33°C

Safety Information

• Storage Warning: Corrosive/Air Sensitive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 95%