1-(6-chloro-9-methyl-9H-carbazol-3-yl)ethan-1-one

• ChemBase ID: 143965
• Molecular Formular: C15H12ClNO
• Molecular Mass: 257.71488
• Monoisotopic Mass: 257.06074169
• SMILES: CC(=O)c1ccc2c(c1)c1cc(ccc1n2C)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1cc(ccc1n2C)C(=O)C
• InChI: InChI=1S/C15H12ClNO/c1-9(18)10-3-5-14-12(7-10)13-8-11(16)4-6-15(13)17(14)2/h3-8H,1-2H3
• InChIKey: FILJOPWVEVEOOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-9-methyl-9H-carbazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-chloro-9-methylcarbazol-3-yl)ethanone
• Synonyms: 1-(6-Chloro-9-methyl-9H-carbazol-3-yl)ethanone; 1-(6-chloro-9-methyl-9H-carbazol-3-yl)ethanone

Database IDs

• CAS Number: 33107-73-2
• MDL Number: MFCD00814137
• PubChem SID: 162238182
• PubChem CID: 2842796

CALCULATED PROPERTIES

• Acid pKa: 16.020464
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.476254
• LogD (pH = 7.4): 3.476254
• Log P: 3.476254
• Molar Refractivity: 73.5765 cm^3
• Polarizability: 30.452097 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C15H12ClNO

DETAILS

Sigma Aldrich - CBR00510

Other Notes
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Legal Information
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