1,3-dichloro-2-methoxy-5-nitrobenzene

• ChemBase ID: 60229
• Molecular Formular: C7H5Cl2NO3
• Molecular Mass: 222.0255
• Monoisotopic Mass: 220.96464839
• SMILES: c1c(c(c(cc1[N+](=O)[O-])Cl)OC)Cl
• Canonical SMILES: COc1c(Cl)cc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H5Cl2NO3/c1-13-7-5(8)2-4(10(11)12)3-6(7)9/h2-3H,1H3
• InChIKey: GJYVJKPFYCKNEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-methoxy-5-nitrobenzene
• IUPAC Traditional name: 1,3-dichloro-2-methoxy-5-nitrobenzene
• Synonyms: 3,5-Dichloro-4-methoxynitrobenzene; 2,6-Dichloro-4-nitrophenyl methyl ether; 1,3-Dichloro-2-methoxy-5-nitrobenzene; 2,6-Dichloro-4-nitroanisole; 1,3-Dichloro-2-methoxy-5-nitrobenzene

Database IDs

• CAS Number: 17742-69-7
• MDL Number: MFCD00061129
• PubChem SID: 162025970
• PubChem CID: 309716

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.963648
• LogD (pH = 7.4): 2.963648
• Log P: 2.963648
• Molar Refractivity: 49.4555 cm^3
• Polarizability: 18.715132 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-100°C
• Flash Point: 160°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false