2-chloro-4,8-dimethylquinoline

• ChemBase ID: 41091
• Molecular Formular: C11H10ClN
• Molecular Mass: 191.6568
• Monoisotopic Mass: 191.05017701
• SMILES: c12nc(cc(c1cccc2C)C)Cl
• Canonical SMILES: Clc1cc(C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C11H10ClN/c1-7-4-3-5-9-8(2)6-10(12)13-11(7)9/h3-6H,1-2H3
• InChIKey: UAKXMKQZURGJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,8-dimethylquinoline
• IUPAC Traditional name: 2-chloro-4,8-dimethylquinoline
• Synonyms: 2-Chloro-4,8-dimethylquinoline; 2-Chloro-4,8-dimethylquinoline; 2-氯-4,8-二甲基喹啉

Database IDs

• CAS Number: 3913-17-5
• MDL Number: MFCD00760267
• PubChem SID: 162045854
• PubChem CID: 269161

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9819338
• LogD (pH = 7.4): 3.9819648
• Log P: 3.981965
• Molar Refractivity: 55.9278 cm^3
• Polarizability: 22.423481 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67 °C; 65-67°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%