1,3-dichloro-7-methylisoquinoline

• ChemBase ID: 92053
• Molecular Formular: C10H7Cl2N
• Molecular Mass: 212.07528
• Monoisotopic Mass: 210.99555459
• SMILES: n1c(c2cc(ccc2cc1Cl)C)Cl
• Canonical SMILES: Cc1ccc2c(c1)c(Cl)nc(c2)Cl
• InChI: InChI=1S/C10H7Cl2N/c1-6-2-3-7-5-9(11)13-10(12)8(7)4-6/h2-5H,1H3
• InChIKey: BPEFMJHEHCHWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-7-methylisoquinoline
• IUPAC Traditional name: 1,3-dichloro-7-methylisoquinoline
• Synonyms: 1,3-Dichloro-7-methylisoquinoline 96%; 1,3-Dichloro-7-methylisoquinoline

Database IDs

• CAS Number: 21902-37-4
• MDL Number: MFCD09258768
• PubChem SID: 162078751
• PubChem CID: 24974715

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9069152
• LogD (pH = 7.4): 3.9069152
• Log P: 3.9069152
• Molar Refractivity: 57.1247 cm^3
• Polarizability: 22.557005 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-117°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%