1-chloro-2,4-dimethoxy-5-nitrobenzene

• ChemBase ID: 107605
• Molecular Formular: C8H8ClNO4
• Molecular Mass: 217.60642
• Monoisotopic Mass: 217.01418542
• SMILES: COc1cc(OC)c(Cl)cc1[N+](=O)[O-]
• Canonical SMILES: COc1cc(OC)c(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H8ClNO4/c1-13-7-4-8(14-2)6(10(11)12)3-5(7)9/h3-4H,1-2H3
• InChIKey: MEIDXJUMYYOXHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,4-dimethoxy-5-nitrobenzene
• IUPAC Traditional name: 1-chloro-2,4-dimethoxy-5-nitrobenzene
• Synonyms: 2,4-DIMETHOXY-5-CHLORONITROBENZENE

Database IDs

• CAS Number: 119-21-1
• PubChem SID: 162094834
• PubChem CID: 8383

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2019322
• LogD (pH = 7.4): 2.2019322
• Log P: 2.2019322
• Molar Refractivity: 51.1139 cm^3
• Polarizability: 19.279182 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204319

MP Biomedicals Rare Chemical collection