4-chloro-3-nitrophenol

• ChemBase ID: 80992
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: Oc1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: Oc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H4ClNO3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H
• InChIKey: JUIKCULGDIZNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 610-78-6
• MDL Number: MFCD00043546
• Beilstein Number: 2094546
• PubChem SID: 24855487; 162068111; 24862019
• PubChem CID: 69127

CALCULATED PROPERTIES

• Acid pKa: 7.6026883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.21032
• LogD (pH = 7.4): 2.0043435
• Log P: 2.2137094
• Molar Refractivity: 39.1642 cm^3
• Polarizability: 14.847451 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: brown
• Melting Point: 124-129°C; 125-128 °C; 125-128 °C(lit.)

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• 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: ≥97.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: ClC6H3(NO2)OH

DETAILS

Sigma Aldrich - 361127

Packaging
5, 25 g in glass bottle