5-amino-2,4-dichlorophenol

• ChemBase ID: 41651
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: c1c(c(cc(c1Cl)O)N)Cl
• Canonical SMILES: Nc1cc(O)c(cc1Cl)Cl
• InChI: InChI=1S/C6H5Cl2NO/c7-3-1-4(8)6(10)2-5(3)9/h1-2,10H,9H2
• InChIKey: QPHMVRPABQUYGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,4-dichlorophenol
• IUPAC Traditional name: 2-amino-4,6-dichlorophenol
• Synonyms: 5-Amino-2,4-dichlorobenzenol; 2,4-Dichloro-5-hydroxyaniline; 5-Amino-2,4-dichlorophenol; 2,4-Dichloro-5-hydroxyaniline; 2,4-二氯-5-羟基苯胺; 2,4-二氯-5-氨基苯酚

Database IDs

• CAS Number: 39489-79-7
• MDL Number: MFCD00186187
• PubChem SID: 162046414; 24884131
• PubChem CID: 101471

CALCULATED PROPERTIES

• Acid pKa: 7.6291666
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0455897
• LogD (pH = 7.4): 1.849215
• Log P: 2.0488439
• Molar Refractivity: 42.3489 cm^3
• Polarizability: 15.911026 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135 °C; 133-134°C; 133-135°C; 133-137 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 97%
• Linear Formula: H2NC6H2(Cl)2OH

DETAILS

Sigma Aldrich - 655899

Packaging
1, 5 g in glass bottle