5,6,7,8-tetrahydroisoquinoline

• ChemBase ID: 146306
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: c1cncc2c1CCCC2
• Canonical SMILES: C1CCc2c(C1)cncc2
• InChI: InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4H2
• InChIKey: HTMGQIXFZMZZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydroisoquinoline
• IUPAC Traditional name: 5,6,7,8-tetrahydroisoquinoline
• Synonyms: 5,6,7,8-Tetrahydroisoquinoline; 5,6,7,8-Tetrahydroisoquinoline; 5,6,7,8-四氢异喹啉

Database IDs

• CAS Number: 36556-06-6
• EC Number: 253-098-4
• MDL Number: MFCD00012168
• PubChem SID: 24858223; 162240504
• PubChem CID: 119010

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6350466
• LogD (pH = 7.4): 2.1865854
• Log P: 2.2078276
• Molar Refractivity: 41.3833 cm^3
• Polarizability: 15.925143 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-108 °C/13 mmHg(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 1.03 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.545(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C9H11N

DETAILS

Sigma Aldrich - 301981

Packaging
5, 25 g in glass bottle