1,2,3,4-tetrahydroquinoxaline

• ChemBase ID: 24801
• Molecular Formular: C8H10N2
• Molecular Mass: 134.1784
• Monoisotopic Mass: 134.08439833
• SMILES: N1c2c(NCC1)cccc2
• Canonical SMILES: C1CNc2c(N1)cccc2
• InChI: InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9-10H,5-6H2
• InChIKey: HORKYAIEVBUXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoxaline
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinoxaline
• Synonyms: 1,2,3,4-Tetrahydroquinoxaline; 1,2,3,4-Tetrahydroquinoxaline; 1,2,3,4-四氢喹喔啉

Database IDs

• CAS Number: 3476-89-9
• MDL Number: MFCD00047564
• PubChem SID: 160988108
• PubChem CID: 77028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.62855655
• LogD (pH = 7.4): 0.7455602
• Log P: 0.74727714
• Molar Refractivity: 44.4766 cm^3
• Polarizability: 15.568122 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-98 °C; 92-98°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C8H10N2

DETAILS

Sigma Aldrich - 702366

Packaging
1 g in glass bottle
250 mg in glass bottle