2,4-dichloro-6-nitrophenol

• ChemBase ID: 78860
• Molecular Formular: C6H3Cl2NO3
• Molecular Mass: 207.99892
• Monoisotopic Mass: 206.94899832
• SMILES: [N+](=O)(c1c(c(cc(c1)Cl)Cl)O)[O-]
• Canonical SMILES: Clc1cc(Cl)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H3Cl2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H
• InChIKey: LYPMXMBQPXPNIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 609-89-2
• EC Number: 210-202-2
• MDL Number: MFCD00007101
• Beilstein Number: 2050081
• PubChem SID: 24853496; 162043623; 24861991
• PubChem CID: 11871

CALCULATED PROPERTIES

• Acid pKa: 4.814138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0722606
• LogD (pH = 7.4): 0.93678
• Log P: 2.817754
• Molar Refractivity: 43.969 cm^3
• Polarizability: 16.827383 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120 °C(lit.); 121-124 °C

Safety Information

• RTECS: SL0350000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 95+%
• Grade: purum
• Contains: 20% water
• Linear Formula: Cl2C6H2(NO2)OH

DETAILS

Sigma Aldrich - 225436

Packaging
25 g in glass bottle
Physical form
Moist solid