2-(9H-carbazol-9-yl)ethyl 2-methylprop-2-enoate

• ChemBase ID: 151620
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: CC(=C)C(=O)OCCn1c2ccccc2c2c1cccc2
• Canonical SMILES: CC(=C)C(=O)OCCn1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H17NO2/c1-13(2)18(20)21-12-11-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-10H,1,11-12H2,2H3
• InChIKey: PCRXBGQWYLIHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(9H-carbazol-9-yl)ethyl 2-methylprop-2-enoate
• IUPAC Traditional name: 2-(carbazol-9-yl)ethyl 2-methylprop-2-enoate
• Synonyms: 2-(9H-Carbazol-9-yl)ethyl methacrylate; 9H-Carbazole-9-ethylmethacrylate; 9H-咔唑-9-乙基甲基丙烯酸酯

Database IDs

• CAS Number: 15657-91-7
• MDL Number: MFCD00085236
• PubChem SID: 24880564; 162245771
• PubChem CID: 1714882

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.450762
• LogD (pH = 7.4): 4.450762
• Log P: 4.450762
• Molar Refractivity: 82.8175 cm^3
• Polarizability: 34.72545 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72.7-79.4 °C(lit.)
• Absorption Wavelength: λmax 241 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-28
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C18H17NO2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 570370

General description
NLO material
Packaging
1 g in glass bottle