1-(chloromethyl)-5-nitronaphthalene

• ChemBase ID: 108297
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: [O-][N+](=O)c1cccc2c1cccc2CCl
• Canonical SMILES: ClCc1cccc2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C11H8ClNO2/c12-7-8-3-1-5-10-9(8)4-2-6-11(10)13(14)15/h1-6H,7H2
• InChIKey: PHZIJSANQGZNPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-5-nitronaphthalene
• IUPAC Traditional name: 1-(chloromethyl)-5-nitronaphthalene
• Synonyms: 5-CHLOROMETHYL-1-NITRONAPHTHALENE

Database IDs

• CAS Number: 6625-54-3
• PubChem SID: 162094358
• PubChem CID: 226047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4899487
• LogD (pH = 7.4): 3.4899487
• Log P: 3.4899487
• Molar Refractivity: 59.6998 cm^3
• Polarizability: 23.345703 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206853

MP Biomedicals Rare Chemical collection