4-(methoxymethoxy)-2-nitroaniline

• ChemBase ID: 160337
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])N)OCOC
• Canonical SMILES: COCOc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C8H10N2O4/c1-13-5-14-6-2-3-7(9)8(4-6)10(11)12/h2-4H,5,9H2,1H3
• InChIKey: JYMLEEMEKCPXBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxymethoxy)-2-nitroaniline
• IUPAC Traditional name: 4-(methoxymethoxy)-2-nitroaniline
• Synonyms: 4-Methoxymethoxy-2-nitroaniline; 4-(Methoxymethoxy)-2-nitro-benzenamine; 1-Amino-2-nitro-4-methoxy-O-methylbenzene

Database IDs

• CAS Number: 54029-61-7
• PubChem SID: 162254472
• PubChem CID: 18509202

CALCULATED PROPERTIES

• Acid pKa: 16.908916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6397549
• LogD (pH = 7.4): 1.6397582
• Log P: 1.6397582
• Molar Refractivity: 50.3993 cm^3
• Polarizability: 18.486212 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: Orange Crystalline Solid