5-methylquinoxaline

• ChemBase ID: 67586
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: n1ccnc2c(cccc12)C
• Canonical SMILES: Cc1cccc2c1nccn2
• InChI: InChI=1S/C9H8N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-6H,1H3
• InChIKey: CQLOYHZZZCWHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylquinoxaline
• IUPAC Traditional name: 5-methylquinoxaline
• Synonyms: 5-Methylquinoxaline; 5-Methylquinoxaline; 5-甲基喹喔啉

Database IDs

• CAS Number: 13708-12-8
• EC Number: 237-246-5
• MDL Number: MFCD00012335
• PubChem SID: 24901551; 24856466; 162033321
• PubChem CID: 61670
• FEMA ID: 3203
• Council of Europe Number: 2271
• Flavis Number: 14.028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8122735
• LogD (pH = 7.4): 1.8124969
• Log P: 1.8124998
• Molar Refractivity: 42.4916 cm^3
• Polarizability: 17.885065 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-21 °C(lit.); 20-21°C; 20-21°C
• Boiling Point: 119-121°C/15mm; 120 °C/15 mmHg(lit.); 120°C/15mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.112; 1.112 g/mL at 25 °C(lit.); 1.12
• Refractive Index: 1.62; 1.6200; n20/D 1.62(lit.)
• Organoleptic: nutty; coffee

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; 95+%; 97%; 98%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C9H8N2

DETAILS

Sigma Aldrich - W320307

Packaging
100 g in glass bottle

Sigma Aldrich - 272310

Packaging
1 g in glass bottle