1,3,6-trichloroisoquinoline

• ChemBase ID: 65077
• Molecular Formular: C9H4Cl3N
• Molecular Mass: 232.49376
• Monoisotopic Mass: 230.94093217
• SMILES: c1c(cc2c(c1)c(nc(c2)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)cc(nc2Cl)Cl
• InChI: InChI=1S/C9H4Cl3N/c10-6-1-2-7-5(3-6)4-8(11)13-9(7)12/h1-4H
• InChIKey: IQEHNPFLYOSKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trichloroisoquinoline
• IUPAC Traditional name: 1,3,6-trichloroisoquinoline
• Synonyms: 1,3,6-Trichloroisoquinoline; 1,3,6-Trichloroisoquinoline; 1,3,6-三氯异喹啉

Database IDs

• CAS Number: 1053658-49-3
• MDL Number: MFCD09907620
• PubChem SID: 162030816
• PubChem CID: 46840028

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9975386
• LogD (pH = 7.4): 3.9975386
• Log P: 3.9975386
• Molar Refractivity: 56.8883 cm^3
• Polarizability: 22.681599 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-129 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335-H413
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H4Cl3N

DETAILS

Sigma Aldrich - 691852

Packaging
1 g in glass bottle