(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol

• ChemBase ID: 249353
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c12c(cc(cc1Cl)CO)OCCCO2
• Canonical SMILES: OCc1cc2OCCCOc2c(c1)Cl
• InChI: InChI=1S/C10H11ClO3/c11-8-4-7(6-12)5-9-10(8)14-3-1-2-13-9/h4-5,12H,1-3,6H2
• InChIKey: LMOWJYPRQLIBBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
• IUPAC Traditional name: (9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
• Synonyms: (9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol

Database IDs

• MDL Number: MFCD06655730
• PubChem SID: 164305263
• PubChem CID: 4962305

CALCULATED PROPERTIES

• Acid pKa: 14.849265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.383033
• LogD (pH = 7.4): 1.3830329
• Log P: 1.383033
• Molar Refractivity: 53.5015 cm^3
• Polarizability: 20.875471 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 1.971

Product Information

• Purity: 95%