4-[2-(2,4-dinitrophenyl)diazen-1-yl]phenol

• ChemBase ID: 110361
• Molecular Formular: C12H8N4O5
• Molecular Mass: 288.21572
• Monoisotopic Mass: 288.04946938
• SMILES: Oc1ccc(cc1)/N=N/c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Oc1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C12H8N4O5/c17-10-4-1-8(2-5-10)13-14-11-6-3-9(15(18)19)7-12(11)16(20)21/h1-7,17H
• InChIKey: SQAYGJNMLDVSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,4-dinitrophenyl)diazen-1-yl]phenol
• IUPAC Traditional name: 4-[2-(2,4-dinitrophenyl)diazen-1-yl]phenol
• Synonyms: 4-(2',4'-DINITROPHENYLAZO) PHENOL

Database IDs

• PubChem SID: 162106384
• PubChem CID: 5357427

CALCULATED PROPERTIES

• Acid pKa: 7.654934
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.9525313
• LogD (pH = 7.4): 3.7650747
• Log P: 3.9555426
• Molar Refractivity: 77.0073 cm^3
• Polarizability: 26.060177 Å^3
• Polar Surface Area: 136.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214681

MP Biomedicals Rare Chemical collection