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

• ChemBase ID: 151619
• Molecular Formular: C17H15NO2
• Molecular Mass: 265.3065
• Monoisotopic Mass: 265.11027873
• SMILES: C=CC(=O)OCCn1c2ccccc2c2c1cccc2
• Canonical SMILES: C=CC(=O)OCCn1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C17H15NO2/c1-2-17(19)20-12-11-18-15-9-5-3-7-13(15)14-8-4-6-10-16(14)18/h2-10H,1,11-12H2
• InChIKey: KOHMQTTZAWPDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(9H-carbazol-9-yl)ethyl prop-2-enoate
• IUPAC Traditional name: 2-(carbazol-9-yl)ethyl prop-2-enoate
• Synonyms: 2-(9H-Carbazol-9-yl)ethyl methacrylate; 9H-Carbazole-9-ethylacrylate; 2-(9H-Carbazol-9-yl)ethyl acrylate; 2-(9H-咔唑-9-基)丙烯酰酸乙酯

Database IDs

• CAS Number: 6915-68-0
• MDL Number: MFCD00085235
• PubChem SID: 162245770; 24880539
• PubChem CID: 3311244

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0552115
• LogD (pH = 7.4): 4.0552115
• Log P: 4.0552115
• Molar Refractivity: 78.4604 cm^3
• Polarizability: 32.878536 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-81 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-51/53
• Safety Statements: 26-28-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H15NO2

DETAILS

Sigma Aldrich - 570362

Features and Benefits
NLO chromophore
Packaging
1 g in glass bottle