5-chloroquinoline

• ChemBase ID: 88795
• Molecular Formular: C9H6ClN
• Molecular Mass: 163.60364
• Monoisotopic Mass: 163.01887688
• SMILES: n1cccc2c(cccc12)Cl
• Canonical SMILES: Clc1cccc2c1cccn2
• InChI: InChI=1S/C9H6ClN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H
• InChIKey: HJSRGOVAIOPERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloroquinoline
• IUPAC Traditional name: 5-chloroquinoline
• Synonyms: 5-Chloroquinoline; 5-Chloroquinoline; 5-氯喹啉

Database IDs

• CAS Number: 635-27-8
• MDL Number: MFCD00239413
• Beilstein Number: 114722
• PubChem SID: 162075701; 24854449
• PubChem CID: 69458

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7279394
• LogD (pH = 7.4): 2.7348561
• Log P: 2.734945
• Molar Refractivity: 44.7841 cm^3
• Polarizability: 18.839355 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid
• Melting Point: 28-32 °C; 28-32°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 24098

Packaging
1 g in glass bottle