2,3,3-trimethyl-3H-benzo[g]indole

• ChemBase ID: 296917
• Molecular Formular: C15H15N
• Molecular Mass: 209.2863
• Monoisotopic Mass: 209.12044949
• SMILES: CC1=Nc2c3ccccc3ccc2C1(C)C
• Canonical SMILES: CC1=Nc2c(C1(C)C)ccc1c2cccc1
• InChI: InChI=1S/C15H15N/c1-10-15(2,3)13-9-8-11-6-4-5-7-12(11)14(13)16-10/h4-9H,1-3H3
• InChIKey: MNRRNPKQXGBGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trimethyl-3H-benzo[g]indole
• IUPAC Traditional name: 2,3,3-trimethylbenzo[g]indole
• Synonyms: 2,3,3-Trimethyl-3H-benzo[g]indole; 2,3,3-三甲基-3H-苯并[g]吲哚

Database IDs

• CAS Number: 74470-85-2
• MDL Number: MFCD00723378
• PubChem SID: 180682448
• PubChem CID: 12871551

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1653748
• LogD (pH = 7.4): 4.2169104
• Log P: 4.21761
• Molar Refractivity: 69.13 cm^3
• Polarizability: 27.17232 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-71°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%