4-chloroquinoline

• ChemBase ID: 67876
• Molecular Formular: C9H6ClN
• Molecular Mass: 163.60364
• Monoisotopic Mass: 163.01887688
• SMILES: n1ccc(c2ccccc12)Cl
• Canonical SMILES: Clc1ccnc2c1cccc2
• InChI: InChI=1S/C9H6ClN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
• InChIKey: KNDOFJFSHZCKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloroquinoline
• IUPAC Traditional name: 4-chloroquinoline
• Synonyms: 4-Chloroquinoline; 4-Chloroquinoline 97%; 4-Chloroquinoline; 4-氯喹啉

Database IDs

• CAS Number: 611-35-8
• EC Number: 210-267-7
• MDL Number: MFCD00006773
• Beilstein Number: 114721
• PubChem SID: 24854445; 162033611; 24892926
• PubChem CID: 69140

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7314618
• LogD (pH = 7.4): 2.7349012
• Log P: 2.734945
• Molar Refractivity: 44.7841 cm^3
• Polarizability: 18.842148 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-31 °C; 28-31 °C(lit.); 28-31°C; 28-31°C; 29 - 31°C
• Boiling Point: 260-261 °C(lit.); 260-261°C; 260-261°C
• Flash Point: >110°C; 113 °C; 113°C(235°F); 235.4 °F
• Density: 1.25; 1.25 g/mL at 20 °C(lit.); 1.250
• Hydrophobicity(logP): 2.826

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 97%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C9H6ClN

DETAILS

Sigma Aldrich - C70509

Packaging
1, 5 g in glass bottle