9-(2-ethylhexyl)-9H-carbazole-3,6-dicarbaldehyde

• ChemBase ID: 142089
• Molecular Formular: C22H25NO2
• Molecular Mass: 335.4394
• Monoisotopic Mass: 335.18852905
• SMILES: CCCCC(CC)Cn1c2ccc(cc2c2c1ccc(c2)C=O)C=O
• Canonical SMILES: CCCCC(Cn1c2ccc(cc2c2c1ccc(c2)C=O)C=O)CC
• InChI: InChI=1S/C22H25NO2/c1-3-5-6-16(4-2)13-23-21-9-7-17(14-24)11-19(21)20-12-18(15-25)8-10-22(20)23/h7-12,14-16H,3-6,13H2,1-2H3
• InChIKey: JWQOZEXSBKOAAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-ethylhexyl)-9H-carbazole-3,6-dicarbaldehyde
• IUPAC Traditional name: 9-(2-ethylhexyl)carbazole-3,6-dicarbaldehyde
• Synonyms: 9-(2-Ethylhexyl)carbazole-3,6-dicarboxaldehyde; 9-(2-乙基己基)咔唑-3,6-二甲醛

Database IDs

• CAS Number: 169051-20-1
• MDL Number: MFCD06798128
• PubChem SID: 162236320; 24883668
• PubChem CID: 16217869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.762144
• LogD (pH = 7.4): 5.762144
• Log P: 5.762144
• Molar Refractivity: 103.6851 cm^3
• Polarizability: 41.5904 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 105-110 °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-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C22H25NO2

DETAILS

Sigma Aldrich - 649538

Packaging
1 g in glass bottle