2-chloro-4,6-dinitrophenol

• ChemBase ID: 148172
• Molecular Formular: C6H3ClN2O5
• Molecular Mass: 218.55142
• Monoisotopic Mass: 217.97304889
• SMILES: c1c(cc(c(c1[N+](=O)[O-])O)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H
• InChIKey: PCBCIXWBAPIVDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,6-dinitrophenol
• IUPAC Traditional name: 6-chloro-2,4-dinitrophenol
• Synonyms: 2-Chloro-4,6-dinitrophenol; 2-氯-4,6-二硝基苯酚

Database IDs

• CAS Number: 946-31-6
• EC Number: 213-419-0
• MDL Number: MFCD00024234
• PubChem SID: 24847619; 162242349
• PubChem CID: 13681

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 2.720661
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32678893
• LogD (pH = 7.4): 0.27689734
• Log P: 2.1536934
• Molar Refractivity: 47.4931 cm^3
• Polarizability: 16.959045 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 110-114 °C(lit.)

Safety Information

• RTECS: SK4200000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H3ClN2O5

DETAILS

Sigma Aldrich - 124613

Packaging
25 g in glass bottle