2-(methoxymethyl)-4-nitroaniline

• ChemBase ID: 236812
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: [N+](=O)(c1cc(c(cc1)N)COC)[O-]
• Canonical SMILES: COCc1cc(ccc1N)[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O3/c1-13-5-6-4-7(10(11)12)2-3-8(6)9/h2-4H,5,9H2,1H3
• InChIKey: NEXYZYSYGLNANJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-4-nitroaniline
• IUPAC Traditional name: 2-(methoxymethyl)-4-nitroaniline
• Synonyms: 2-(methoxymethyl)-4-nitroaniline

Database IDs

• MDL Number: MFCD16689741
• PubChem SID: 164292722
• PubChem CID: 11401143

CALCULATED PROPERTIES

• Acid pKa: 19.022541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9600791
• LogD (pH = 7.4): 0.96008074
• Log P: 0.9600808
• Molar Refractivity: 49.6502 cm^3
• Polarizability: 17.74837 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 1.006

Product Information

• Purity: 95%