4-chloro-8-methylquinoline

• ChemBase ID: 87874
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: n1ccc(c2cccc(c12)C)Cl
• Canonical SMILES: Clc1ccnc2c1cccc2C
• InChI: InChI=1S/C10H8ClN/c1-7-3-2-4-8-9(11)5-6-12-10(7)8/h2-6H,1H3
• InChIKey: PGDPMZFATHZAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-methylquinoline
• IUPAC Traditional name: 4-chloro-8-methylquinoline
• Synonyms: 4-Chloro-8-methylquinoline; 4-Chloro-8-methylquinoline; 4-氯-8-甲基喹啉

Database IDs

• CAS Number: 18436-73-2
• MDL Number: MFCD00272330
• PubChem SID: 162074914
• PubChem CID: 12326335

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2446678
• LogD (pH = 7.4): 3.2483199
• Log P: 3.2483666
• Molar Refractivity: 49.8253 cm^3
• Polarizability: 20.606295 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.325

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%