1-(chloromethyl)-4-methylnaphthalene

• ChemBase ID: 8021
• Molecular Formular: C12H11Cl
• Molecular Mass: 190.66874
• Monoisotopic Mass: 190.05492803
• SMILES: c1ccc2c(ccc(c2c1)CCl)C
• Canonical SMILES: ClCc1ccc(c2c1cccc2)C
• InChI: InChI=1S/C12H11Cl/c1-9-6-7-10(8-13)12-5-3-2-4-11(9)12/h2-7H,8H2,1H3
• InChIKey: QHXSBKTZBDHBKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-methylnaphthalene
• IUPAC Traditional name: 1-(chloromethyl)-4-methylnaphthalene
• Synonyms: 1-Chloromethyl-4-methylnaphthalene

Database IDs

• CAS Number: 5261-50-7
• MDL Number: MFCD00079737
• PubChem SID: 160971328
• PubChem CID: 138443

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.063386
• LogD (pH = 7.4): 4.063386
• Log P: 4.063386
• Molar Refractivity: 57.4163 cm^3
• Polarizability: 23.32259 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C

Safety Information

• Storage Warning: LACHRYMATOR, CORROSIVE
• TSCA Listed: false