6-chloroquinoline

• ChemBase ID: 67593
• Molecular Formular: C9H6ClN
• Molecular Mass: 163.60364
• Monoisotopic Mass: 163.01887688
• SMILES: n1cccc2cc(ccc12)Cl
• Canonical SMILES: Clc1ccc2c(c1)cccn2
• InChI: InChI=1S/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H
• InChIKey: GKJSZXGYFJBYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroquinoline
• IUPAC Traditional name: 6-chloroquinoline
• Synonyms: 6-Chloroquinoline; 6-Chloroquinoline; 6-氯喹啉

Database IDs

• CAS Number: 612-57-7
• EC Number: 210-314-1
• MDL Number: MFCD00024024
• Beilstein Number: 112963
• PubChem SID: 162033328; 24863364
• PubChem CID: 69163

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7301278
• LogD (pH = 7.4): 2.734884
• Log P: 2.734945
• Molar Refractivity: 44.7841 cm^3
• Polarizability: 18.82815 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-42°C; 40 - 42°C; 40-43°C; 41-43 °C(lit.)
• Boiling Point: 126-127 °C/10 mmHg(lit.); 126-127°C/10mm; 264°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 2.805

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C9H6ClN

DETAILS

Sigma Aldrich - 375098

Packaging
5 g in glass bottle
Application
Catalyst for high yield preparation of ethoxycarbonyl isothiocyanate.1