dinitro(2H3)phenol

• ChemBase ID: 134584
• Molecular Formular: C6H4N2O5
• Molecular Mass: 184.10636
• Monoisotopic Mass: 184.01202124
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
• InChIKey: UFBJCMHMOXMLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dinitro(^2H₃)phenol
• IUPAC Traditional name: dinitro(^2H₃)phenol
• Synonyms: 2,4-Dinitrophenol-3,5,6-d3; 2,4-二硝基酚-3,5,6-d3

Database IDs

• CAS Number: 93951-77-0
• MDL Number: MFCD00142827
• PubChem SID: 162228860
• PubChem CID: 71308825

CALCULATED PROPERTIES

• Acid pKa: 4.0351653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19698994
• LogD (pH = 7.4): -0.3691952
• Log P: 1.5496489
• Molar Refractivity: 42.6883 cm^3
• Polarizability: 14.96384 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1320
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 1
• Risk Statements: 23/24/25-33-50
• Safety Statements: 28-37-45-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H400
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311
• RID/ADR: UN 1320 4.1/PG 1

Product Information

• Isotopic Purity: 98 atom % D
• Contains: ~20% water as wetting agent
• Empirical Formula (Hill Notation): C6D3HN2O5