2,6-diiodo-4-nitrophenol

• ChemBase ID: 112863
• Molecular Formular: C6H3I2NO3
• Molecular Mass: 390.90186
• Monoisotopic Mass: 390.82023896
• SMILES: Oc1c(I)cc(cc1I)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(I)c(c(c1)I)O
• InChI: InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H
• InChIKey: UVGTXNPVQOQFQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diiodo-4-nitrophenol
• IUPAC Traditional name: phenol, 2,6-diiodo-4-nitro-
• Synonyms: 2,6-DIIODO-4-NITROPHENOL; 2,6-Diiodo-4-nitrophenol; Disophenol; 2,6-二碘-4-硝基苯酚

Database IDs

• CAS Number: 305-85-1
• EC Number: 206-170-4
• MDL Number: MFCD00007335
• Beilstein Number: 2052233
• Merck Index: 143359
• PubChem SID: 24848724; 162097727
• PubChem CID: 9370

CALCULATED PROPERTIES

• Acid pKa: 4.896257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.78335
• LogD (pH = 7.4): 1.5647798
• Log P: 3.4675536
• Molar Refractivity: 61.0844 cm^3
• Polarizability: 23.896528 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151°C; 152-154 °C(lit.); 152-154°C

Safety Information

• Storage Warning: Light Sensitive
• RTECS: SL0750000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 25-36/37/38; R:25
• Safety Statements: 26-28-36/37/39-45; 26-36/37-45; S:28-29-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H332-H335; H301-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: I2C6H2(NO2)OH

DETAILS

MP Biomedicals - 05226310

MP Biomedicals Rare Chemical collection