2-chloro-3-(chloromethyl)quinoline

• ChemBase ID: 101768
• Molecular Formular: C10H7Cl2N
• Molecular Mass: 212.07528
• Monoisotopic Mass: 210.99555459
• SMILES: n1c(c(cc2c1cccc2)CCl)Cl
• Canonical SMILES: ClCc1cc2ccccc2nc1Cl
• InChI: InChI=1S/C10H7Cl2N/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H,6H2
• InChIKey: UOIJHUIOTFDGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(chloromethyl)quinoline
• IUPAC Traditional name: 2-chloro-3-(chloromethyl)quinoline
• Synonyms: 2-chloro-3-(chloromethyl)quinoline

Database IDs

• CAS Number: 90097-52-2
• MDL Number: MFCD05865134
• PubChem SID: 162086854
• PubChem CID: 2063384

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5423617
• LogD (pH = 7.4): 3.5423644
• Log P: 3.5423644
• Molar Refractivity: 55.7123 cm^3
• Polarizability: 22.521803 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 3.388

Product Information

• Purity: 95%; 95+%; 97%; 98%