2-chloro-3-methylquinoline

• ChemBase ID: 101870
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: n1c(c(cc2c1cccc2)C)Cl
• Canonical SMILES: Cc1cc2ccccc2nc1Cl
• InChI: InChI=1S/C10H8ClN/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h2-6H,1H3
• InChIKey: UMYPPRQNLXTIEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methylquinoline
• IUPAC Traditional name: 2-chloro-3-methylquinoline
• Synonyms: 2-Chloro-3-methylquinoline; 2-chloro-3-methylquinoline; 2-氯-3-甲基喹啉

Database IDs

• CAS Number: 57876-69-4
• MDL Number: MFCD00100265
• PubChem SID: 162088000
• PubChem CID: 339082

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4685311
• LogD (pH = 7.4): 3.4685435
• Log P: 3.4685438
• Molar Refractivity: 50.8866 cm^3
• Polarizability: 20.65926 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C; 82-84°C
• Hydrophobicity(logP): 3.325

Safety Information

• 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: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%