6-methyl-5-nitroquinoline

• ChemBase ID: 79612
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: [N+](=O)(c1c(ccc2ncccc12)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)ccc2c1cccn2
• InChI: InChI=1S/C10H8N2O2/c1-7-4-5-9-8(3-2-6-11-9)10(7)12(13)14/h2-6H,1H3
• InChIKey: CENBTULRDDPOGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-nitroquinoline
• IUPAC Traditional name: 6-methyl-5-nitroquinoline
• Synonyms: 6-Methyl-5-nitroquinoline; 6-Methyl-5-nitroquinoline; 6-甲基-5-硝基喹啉

Database IDs

• CAS Number: 23141-61-9
• EC Number: 245-447-4
• MDL Number: MFCD00024021
• Beilstein Number: 154688
• PubChem SID: 162044375; 24885768
• PubChem CID: 90009

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5842023
• LogD (pH = 7.4): 2.5843048
• Log P: 2.584306
• Molar Refractivity: 51.341 cm^3
• Polarizability: 20.569065 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118°C; 116-120 °C; 116-120°C

Safety Information

• Storage Warning: Toxic/Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H301-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H8N2O2

DETAILS

Sigma Aldrich - 683485

Application
Starter for fused indoles.1
Packaging
1, 5 g in glass bottle