2-chloroquinoline

• ChemBase ID: 67782
• Molecular Formular: C9H6ClN
• Molecular Mass: 163.60364
• Monoisotopic Mass: 163.01887688
• SMILES: n1c(ccc2ccccc12)Cl
• Canonical SMILES: Clc1ccc2c(n1)cccc2
• InChI: InChI=1S/C9H6ClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
• InChIKey: OFUFXTHGZWIDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinoline
• IUPAC Traditional name: 2-chloroquinoline
• Synonyms: 2-Chloroquinoline; 2-Chloroquinoline; 2-氯喹啉

Database IDs

• CAS Number: 612-62-4
• EC Number: 210-317-8
• MDL Number: MFCD00006741
• Beilstein Number: 112561
• PubChem SID: 162033517; 24854441; 24892924
• PubChem CID: 11928

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9551177
• LogD (pH = 7.4): 2.9551222
• Log P: 2.9551222
• Molar Refractivity: 45.8454 cm^3
• Polarizability: 18.895536 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: 34 - 37°C; 34-36 °C; 34-37 °C(lit.); 34-37°C; 34-37°C
• Boiling Point: 265-267°C; 266-267 °C(lit.); 266-267°C
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 1.23; 1.23 g/mL at 25 °C(lit.); 1.230
• Hydrophobicity(logP): 2.826

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: VB2320000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338-P337+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C9H6ClN

DETAILS

MP Biomedicals - 05208668

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C70401

Packaging
1, 5, 25 g in glass bottle

REFERENCES

• Reaction with benzotriazole, followed by cyclization with loss of nitrogen, gives the indolo[2,3-b]quinoline ring system for use in novel cytotoxic DNA topoisomerase II inhibitors: J. Med. Chem., 37, 3503 (1994):