5,6,7,8-tetrahydroquinoxaline

• ChemBase ID: 68734
• Molecular Formular: C8H10N2
• Molecular Mass: 134.1784
• Monoisotopic Mass: 134.08439833
• SMILES: n1ccnc2CCCCc12
• Canonical SMILES: C1CCc2c(C1)nccn2
• InChI: InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h5-6H,1-4H2
• InChIKey: XCZPDOCRSYZOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydroquinoxaline
• IUPAC Traditional name: 5,6,7,8-tetrahydroquinoxaline
• Synonyms: 5,6,7,8-Tetrahydroquinoxaline; Cyclohexapyrazine; Tetrahydroquinoxaline; 5,6,7,8-Tetrahydroquinoxaline; 四氢喹喔啉; 环己烷并吡嗪; 5,6,7,8-四氢喹喔啉

Database IDs

• CAS Number: 34413-35-9
• EC Number: 252-002-8
• MDL Number: MFCD00038078
• Beilstein Number: 957053
• PubChem SID: 24901638; 162034464; 24856192
• PubChem CID: 36822
• FEMA ID: 3321
• Council of Europe Number: 721
• Flavis Number: 14.015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7379569
• LogD (pH = 7.4): 0.7379867
• Log P: 0.7379871
• Molar Refractivity: 38.3788 cm^3
• Polarizability: 15.016013 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-74°C/4mm; 85 °C/3 mmHg(lit.)
• Flash Point: 195.8 °F; 91 °C; 92°C(197°F)
• Density: 1.061; 1.061 g/mL at 25 °C(lit.)
• Refractive Index: 1.5420; n20/D 1.542(lit.)
• Organoleptic: cheese

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 23-26-37; 26
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H227; H315-H319-H335
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A; P261-P305 + P351 + P338
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95+%; 96%; 98%; 99%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C8H10N2

DETAILS

Sigma Aldrich - 272701

Packaging
5 g in glass bottle

Sigma Aldrich - W332100

Packaging
Packaged in glass bottles