2-chloro-4-nitrophenol

• ChemBase ID: 68876
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])Cl)O
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C6H4ClNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H
• InChIKey: BOFRXDMCQRTGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-nitrophenol
• IUPAC Traditional name: 2-chloro-4-nitrophenol
• Synonyms: 2-Chloro-4-nitrophenol; 3-Chloro-4-hydroxynitrobenzene; 2-Chloro-4-nitrophenol; 2-氯-4-硝基苯酚

Database IDs

• CAS Number: 619-08-9
• EC Number: 210-578-8
• MDL Number: MFCD00043910
• Beilstein Number: 2046372
• PubChem SID: 24897395; 162034606; 24892836
• PubChem CID: 12074

CALCULATED PROPERTIES

• Acid pKa: 5.624105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9730812
• LogD (pH = 7.4): 0.6089389
• Log P: 2.2137094
• Molar Refractivity: 39.1642 cm^3
• Polarizability: 14.841892 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-106 °C(lit.); 107-110°C; 108-112°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful; IRRITANT
• RTECS: SK5075000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38; R:22
• Safety Statements: 26-36; 26-36/37; S:36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H302-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

Product Information

• Purity: 95+%; 97%
• Grade: analytical standard
• Packaging: ampule of 1000 mg
• Linear Formula: ClC6H3(NO2)OH

DETAILS

MP Biomedicals - 02150635

Chromogenic reagent for detection of thiols in proteins. Binds with creatine kinase with no loss of enzymatic activity.

Sigma Aldrich - C61208

Packaging
10, 50 g in glass bottle

REFERENCES

• J. Biol. Chem. , 249 : 5885 (1974).