3-(chloromethyl)isoquinoline

• ChemBase ID: 293144
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: ClCc1cc2c(cn1)cccc2
• Canonical SMILES: ClCc1ncc2c(c1)cccc2
• InChI: InChI=1S/C10H8ClN/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H,6H2
• InChIKey: RWMIUVLOQIOJGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)isoquinoline
• IUPAC Traditional name: 3-(chloromethyl)isoquinoline
• Synonyms: 3-(Chloromethyl)isoquinoline

Database IDs

• CAS Number: 147937-36-8
• MDL Number: MFCD17170389
• PubChem SID: 180678675
• PubChem CID: 12874870

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3897681
• LogD (pH = 7.4): 2.413453
• Log P: 2.4137642
• Molar Refractivity: 49.696 cm^3
• Polarizability: 20.619059 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%