1-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-chloroethan-1-one

• ChemBase ID: 11341
• Molecular Formular: C16H14ClNO
• Molecular Mass: 271.74146
• Monoisotopic Mass: 271.07639175
• SMILES: N1(c2c(CCc3c1cccc3)cccc2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C16H14ClNO/c17-11-16(19)18-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)18/h1-8H,9-11H2
• InChIKey: TXCPQCCKJNJBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-chloroethan-1-one; 1-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-chloroethan-1-one
• IUPAC Traditional name: 1-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-chloroethanone; 1-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-chloroethanone
• Synonyms: 2-Chloro-1-(10,11-dihydro-dibenzo-[b,f]azepin-5-yl)ethanone; 5-(chloroacetyl)-10,11-dihydro-5H-dibenzo[b,f]azepine

Database IDs

• CAS Number: 3534-05-2
• MDL Number: MFCD00250086
• PubChem SID: 160974648
• PubChem CID: 606505

CALCULATED PROPERTIES

• Acid pKa: 15.4790535
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8334415
• LogD (pH = 7.4): 3.8334415
• Log P: 3.8334415
• Molar Refractivity: 76.8479 cm^3
• Polarizability: 29.398806 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 3.353

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%