9-ethyl-3-nitro-9H-carbazole

• ChemBase ID: 146898
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: CCn1c2ccccc2c2c1ccc(c2)[N+](=O)[O-]
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)[N+](=O)[O-]
• InChI: InChI=1S/C14H12N2O2/c1-2-15-13-6-4-3-5-11(13)12-9-10(16(17)18)7-8-14(12)15/h3-9H,2H2,1H3
• InChIKey: WONHLSYSHMRRGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-ethyl-3-nitro-9H-carbazole
• IUPAC Traditional name: 9-ethyl-3-nitrocarbazole
• Synonyms: 9-Ethyl-3-nitrocarbazole; 9-ethyl-3-nitrocarbazole; 3-硝基-N-乙基咔唑

Database IDs

• CAS Number: 86-20-4
• EC Number: 201-655-7
• MDL Number: MFCD00022215
• PubChem SID: 24879353; 162241090
• PubChem CID: 66573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6113539
• LogD (pH = 7.4): 3.6113539
• Log P: 3.6113539
• Molar Refractivity: 69.438 cm^3
• Polarizability: 28.543356 Å^3
• Polar Surface Area: 48.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H12N2O2

DETAILS

Sigma Aldrich - 553778

Packaging
25 g in glass bottle