1-(9H-carbazol-2-yl)ethan-1-one

• ChemBase ID: 142085
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: CC(=O)c1ccc2c3ccccc3[nH]c2c1
• Canonical SMILES: CC(=O)c1ccc2c(c1)[nH]c1c2cccc1
• InChI: InChI=1S/C14H11NO/c1-9(16)10-6-7-12-11-4-2-3-5-13(11)15-14(12)8-10/h2-8,15H,1H3
• InChIKey: UTQDTPYWVOXWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-carbazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(9H-carbazol-2-yl)ethanone
• Synonyms: 2-Acetylcarbazole; 2-乙酰基咔唑

Database IDs

• CAS Number: 23592-74-7
• MDL Number: MFCD00088901
• PubChem SID: 24883636; 162236316
• PubChem CID: 267332

CALCULATED PROPERTIES

• Acid pKa: 13.931389
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.648533
• LogD (pH = 7.4): 2.648533
• Log P: 2.648533
• Molar Refractivity: 63.875 cm^3
• Polarizability: 26.938456 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-234 °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: 98%
• Empirical Formula (Hill Notation): C14H11NO

DETAILS

Sigma Aldrich - 649228

Packaging
1 g in glass bottle