N-(2,4-dichloro-5-hydroxyphenyl)acetamide

• ChemBase ID: 41367
• Molecular Formular: C8H7Cl2NO2
• Molecular Mass: 220.05268
• Monoisotopic Mass: 218.98538383
• SMILES: c1(cc(c(cc1Cl)Cl)O)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cc(O)c(cc1Cl)Cl
• InChI: InChI=1S/C8H7Cl2NO2/c1-4(12)11-7-3-8(13)6(10)2-5(7)9/h2-3,13H,1H3,(H,11,12)
• InChIKey: KKTTWHOBHAIWDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dichloro-5-hydroxyphenyl)acetamide
• IUPAC Traditional name: N-(2,4-dichloro-5-hydroxyphenyl)acetamide
• Synonyms: 5-Acetylamino-2,4-dichlorophenol; 2′,4′-Dichloro-5′-hydroxyacetanilide; N-(2,4-Dichloro-5-hydroxyphenyl)acetamide; 2,4-Dichloro-5-hydroxyacetanilide; 5-乙酰氨基-2,4-二氯苯酚; 2′,4′-二氯-5′-羟基乙酰苯胺

Database IDs

• CAS Number: 67669-19-6
• MDL Number: MFCD00186236
• PubChem SID: 24884130; 162046130
• PubChem CID: 2735988

CALCULATED PROPERTIES

• Acid pKa: 7.2216744
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1073747
• LogD (pH = 7.4): 1.7209913
• Log P: 2.1154802
• Molar Refractivity: 52.5115 cm^3
• Polarizability: 19.703447 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-236 °C; 234 - 236 °C; 234-236°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36-45
• 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: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 97%
• Linear Formula: HOC6H2(Cl)2NHCOCH3

DETAILS

Sigma Aldrich - 655880

Packaging
1, 5 g in glass bottle