1-(9H-carbazol-9-yl)ethan-1-one

• ChemBase ID: 142084
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: CC(=O)n1c2ccccc2c2c1cccc2
• Canonical SMILES: CC(=O)n1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C14H11NO/c1-10(16)15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15/h2-9H,1H3
• InChIKey: CADSTRJVECIIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-carbazol-9-yl)ethan-1-one
• IUPAC Traditional name: 1-(carbazol-9-yl)ethanone
• Synonyms: 9-Acetylcarbazole; 9-乙酰基咔唑

Database IDs

• CAS Number: 574-39-0
• MDL Number: MFCD00087027
• PubChem SID: 162236315; 24883635
• PubChem CID: 95837

CALCULATED PROPERTIES

• Acid pKa: 19.899773
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4106948
• LogD (pH = 7.4): 2.4106948
• Log P: 2.4106948
• Molar Refractivity: 62.7425 cm^3
• Polarizability: 26.950645 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H11NO

DETAILS

Sigma Aldrich - 649201

Packaging
1 g in glass bottle