1,2,3,4-tetrahydroquinoline

• ChemBase ID: 67647
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: N1CCCc2ccccc12
• Canonical SMILES: C1CCc2c(N1)cccc2
• InChI: InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2
• InChIKey: LBUJPTNKIBCYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: tetrahydroquinoline
• Synonyms: 1,2,3,4,-Tetrahydroquinoline; 1,2,3,4-Tetrahydroquinoline; THQ; 1,2,3,4-Tetrahydroquinoline; 1,2,3,4-四氢喹啉

Database IDs

• CAS Number: 635-46-1
• EC Number: 211-237-6
• MDL Number: MFCD00006693
• Beilstein Number: 116149
• PubChem SID: 24888889; 162033382; 24901919; 24899980
• PubChem CID: 69460

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8264906
• LogD (pH = 7.4): 1.9290034
• Log P: 1.9304811
• Molar Refractivity: 44.1624 cm^3
• Polarizability: 16.212385 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 9-14 °C(lit.); ca 14°C
• Boiling Point: 113-117 °C/10 mmHg(lit.); 113-117°C/10mm; 248-250°C; 249 °C(lit.)
• Flash Point: 100°C(212°F); 101 °C; 213.8 °F
• Density: 1.059; 1.061 g/mL at 25 °C(lit.)
• Refractive Index: 1.5940; n20/D 1.593(lit.); n20/D 1.594

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 45-36/37/38
• Safety Statements: 26-36/37; 26-37; 53-26-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H350
• GHS Precautionary statements: P201-P261-P305 + P351 + P338-P308 + P313; P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96.0% (GC); ≥98%; 95+%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C9H11N

DETAILS

MP Biomedicals - 05218990

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T15504

Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - W516007

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

REFERENCES

• 2-Metallation can be effected in a one-pot sequence via the Li carbamate: J. Chem. Soc., Perkin 1, 17 (1989); cf Indole, A14427.
• 1,2,3,4-Tetrahydroquinoline derivatives are oxidized to N-hydroxy lactams by H₂O₂ in the presence of tungstate ion: J. Org. Chem., 55, 1744 (1990):