2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene

• ChemBase ID: 291729
• Molecular Formular: C10H12ClNO4
• Molecular Mass: 245.65958
• Monoisotopic Mass: 245.04548555
• SMILES: O=[N+](c1ccc(OC)c(OCCCCl)c1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(OCCCCl)c(cc1)OC
• InChI: InChI=1S/C10H12ClNO4/c1-15-9-4-3-8(12(13)14)7-10(9)16-6-2-5-11/h3-4,7H,2,5-6H2,1H3
• InChIKey: JHFBALWBVABSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene
• IUPAC Traditional name: 2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene
• Synonyms: 2-(3-Chloropropoxy)-1-methoxy-4-nitrobenzene

Database IDs

• CAS Number: 92878-95-0
• MDL Number: MFCD09728001
• PubChem SID: 180677260
• PubChem CID: 13300180

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3223372
• LogD (pH = 7.4): 2.3223372
• Log P: 2.3223372
• Molar Refractivity: 59.5136 cm^3
• Polarizability: 22.84762 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%