2,6-dichloro-4-nitrophenol

• ChemBase ID: 109666
• Molecular Formular: C6H3Cl2NO3
• Molecular Mass: 207.99892
• Monoisotopic Mass: 206.94899832
• SMILES: Oc1c(Cl)cc(cc1Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C6H3Cl2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H
• InChIKey: PXSGFTWBZNPNIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-nitrophenol
• IUPAC Traditional name: 2,6-dichloro-4-nitrophenol
• Synonyms: 2,6-DICHLORO-4-NITROPHENOL; 2,6-Dichloro-4-nitrophenol; 2,6-二氯-4-硝基苯酚

Database IDs

• CAS Number: 618-80-4
• EC Number: 210-563-6
• MDL Number: MFCD00014715
• Beilstein Number: 1245045
• PubChem SID: 24861994; 162095255
• PubChem CID: 12066

CALCULATED PROPERTIES

• Acid pKa: 4.2449975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6097854
• LogD (pH = 7.4): 0.8387247
• Log P: 2.817754
• Molar Refractivity: 43.969 cm^3
• Polarizability: 16.847738 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-126 °C (dec.); ca 124°C dec.

Safety Information

• European Hazard Symbols: X; 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
• Safety Statements: 26-36; 9-26-36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥97.5% (HPLC); 98%
• Empirical Formula (Hill Notation): C6H3Cl2NO3

DETAILS

MP Biomedicals - 05212096

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 36070

Packaging
25 g in glass bottle