4-amino-2,6-dichlorophenol

• ChemBase ID: 89275
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: Oc1c(cc(cc1Cl)N)Cl
• Canonical SMILES: Nc1cc(Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C6H5Cl2NO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H,9H2
• InChIKey: KGEXISHTCZHGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,6-dichlorophenol
• IUPAC Traditional name: phenol, 4-amino-2,6-dichloro-
• Synonyms: 3,5-Dichloro-4-hydroxyaniline; 4-Amino-2,6-dichlorophenol; 4-Amino-2,6-dichlorophenol; 4-氨基-2,6-二氯苯酚; 2,6-二氯-4-氨基苯酚

Database IDs

• CAS Number: 5930-28-9
• EC Number: 227-671-4
• MDL Number: MFCD00007875
• Beilstein Number: 2361665
• PubChem SID: 24890917; 162076156
• PubChem CID: 80037

CALCULATED PROPERTIES

• Acid pKa: 7.379893
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.032028
• LogD (pH = 7.4): 1.7383798
• Log P: 2.0488439
• Molar Refractivity: 42.3489 cm^3
• Polarizability: 15.943083 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-169°C; 167 - 170°C; 167-170 °C(lit.); 167-170°C
• Hydrophobicity(logP): 1.528

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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: 95%; 97%; 98%
• Linear Formula: H2NC6H2(Cl)2OH

DETAILS

MP Biomedicals - 05215438

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A48407

Packaging
25, 100 g in glass bottle