4-(chloromethyl)-2-methylquinoline

• ChemBase ID: 77956
• Molecular Formular: C11H10ClN
• Molecular Mass: 191.6568
• Monoisotopic Mass: 191.05017701
• SMILES: n1c2c(c(cc1C)CCl)cccc2
• Canonical SMILES: ClCc1cc(C)nc2c1cccc2
• InChI: InChI=1S/C11H10ClN/c1-8-6-9(7-12)10-4-2-3-5-11(10)13-8/h2-6H,7H2,1H3
• InChIKey: GRCWGPJQMVGBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-methylquinoline
• IUPAC Traditional name: 4-(chloromethyl)-2-methylquinoline
• Synonyms: 4-(Chloromethyl)-2-methylquinoline

Database IDs

• CAS Number: 288399-19-9
• MDL Number: MFCD06797694
• PubChem SID: 162042796
• PubChem CID: 11535719

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7203636
• LogD (pH = 7.4): 2.847613
• Log P: 2.8495128
• Molar Refractivity: 54.4377 cm^3
• Polarizability: 22.388815 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.09

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%