4-(4-nitrophenoxy)aniline

• ChemBase ID: 8912
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: c1(ccc(Oc2ccc(cc2)N)cc1)[N+](=O)[O-]
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O3/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H,13H2
• InChIKey: ASAOLTVUTGZJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenoxy)aniline
• IUPAC Traditional name: 4-(4-nitrophenoxy)aniline
• Synonyms: 4-(4-Nitrophenoxy)aniline; 4-Amino-4'-nitrodiphenyl ether

Database IDs

• CAS Number: 6149-33-3
• MDL Number: MFCD00060609
• PubChem SID: 160972219
• PubChem CID: 80251

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5679681
• LogD (pH = 7.4): 2.584378
• Log P: 2.5845912
• Molar Refractivity: 64.3239 cm^3
• Polarizability: 23.66066 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%