2-amino-4-chloro-5-nitrophenol

• ChemBase ID: 146455
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: c1c(c(cc(c1Cl)[N+](=O)[O-])O)N
• Canonical SMILES: [O-][N+](=O)c1cc(O)c(cc1Cl)N
• InChI: InChI=1S/C6H5ClN2O3/c7-3-1-4(8)6(10)2-5(3)9(11)12/h1-2,10H,8H2
• InChIKey: ZARYBZGMUVAJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloro-5-nitrophenol
• IUPAC Traditional name: 2-amino-4-chloro-5-nitrophenol
• Synonyms: 2-Amino-4-chloro-5-nitrophenol; 2-Amino-4-chloro-5-nitrophenol; 2-氨基-4-氯-5-硝基苯酚

Database IDs

• CAS Number: 6358-07-2
• EC Number: 228-760-0
• MDL Number: MFCD00010300
• PubChem SID: 24854805; 162240651
• PubChem CID: 3894848

CALCULATED PROPERTIES

• Acid pKa: 8.389218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3842111
• LogD (pH = 7.4): 1.3426924
• Log P: 1.3847834
• Molar Refractivity: 43.8646 cm^3
• Polarizability: 16.024565 Å^3
• Polar Surface Area: 89.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 °C(lit.)

Safety Information

• RTECS: SJ5736000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: H2NC6H2(Cl)(NO2)OH

DETAILS

Sigma Aldrich - 246417

Packaging
50 g in glass bottle