2-methyl-6-nitroquinoline

• ChemBase ID: 88887
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c(ccc2c1ccc(c2)[N+](=O)[O-])C
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O2/c1-7-2-3-8-6-9(12(13)14)4-5-10(8)11-7/h2-6H,1H3
• InChIKey: DXDPHHQJZWWAEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-nitroquinoline
• IUPAC Traditional name: 2-methyl-6-nitroquinoline
• Synonyms: 6-Nitroquinaldine; 2-Methyl-6-nitroquinoline 97%; 2-methyl-6-nitroquinoline; 2-Methyl-6-nitroquinoline; 2-甲基-6-硝基喹啉

Database IDs

• CAS Number: 613-30-9
• EC Number: 000-000-0
• MDL Number: MFCD00051736
• Beilstein Number: 7915
• PubChem SID: 162075785
• PubChem CID: 69172

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1819034
• LogD (pH = 7.4): 2.2019925
• Log P: 2.2022548
• Molar Refractivity: 50.8913 cm^3
• Polarizability: 20.5607 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166°C; 162-166°C

Safety Information

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

Product Information

• Purity: 97%; 98%