4-butoxy-2-nitroaniline

• ChemBase ID: 76450
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: O(c1ccc(c(c1)[N+](=O)[O-])N)CCCC
• Canonical SMILES: CCCCOc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C10H14N2O3/c1-2-3-6-15-8-4-5-9(11)10(7-8)12(13)14/h4-5,7H,2-3,6,11H2,1H3
• InChIKey: BBELMWNCSCNWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-2-nitroaniline
• IUPAC Traditional name: 4-butoxy-2-nitroaniline
• Synonyms: 2-Amino-5-butoxynitrobenzene; 4-Butoxy-2-nitroaniline

Database IDs

• CAS Number: 3987-86-8
• MDL Number: MFCD00722197
• PubChem SID: 162041354
• PubChem CID: 2733583

CALCULATED PROPERTIES

• Acid pKa: 17.07544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9005263
• LogD (pH = 7.4): 2.9005318
• Log P: 2.9005318
• Molar Refractivity: 58.4199 cm^3
• Polarizability: 21.399555 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66°C

Safety Information

• Storage Warning: Harmful/Irritant