4-chloro-2-nitrophenol

• ChemBase ID: 92016
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: Oc1c(cc(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H
• InChIKey: NWSIFTLPLKCTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89-64-5
• EC Number: 201-927-5
• MDL Number: MFCD00007113
• Beilstein Number: 2048031
• PubChem SID: 162078714; 24855482
• PubChem CID: 6980

CALCULATED PROPERTIES

• Acid pKa: 6.1363397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.124372
• LogD (pH = 7.4): 0.9952844
• Log P: 2.2137094
• Molar Refractivity: 39.1642 cm^3
• Polarizability: 14.821049 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87 °C(lit.); 85-88°C; 85-89 °C; 85-89°C

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-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%; 98%; 98%, contains up to ca 10% water
• Impurities: ~5% water
• Linear Formula: ClC6H3(NO2)OH

DETAILS

MP Biomedicals - 05211847

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 25580

Packaging
250 g in glass bottle