N-(2-amino-4,5-dichlorophenyl)acetamide

• ChemBase ID: 55990
• Molecular Formular: C8H8Cl2N2O
• Molecular Mass: 219.06792
• Monoisotopic Mass: 218.00136825
• SMILES: c1(cc(c(cc1N)Cl)Cl)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cc(Cl)c(cc1N)Cl
• InChI: InChI=1S/C8H8Cl2N2O/c1-4(13)12-8-3-6(10)5(9)2-7(8)11/h2-3H,11H2,1H3,(H,12,13)
• InChIKey: RFAVPISRRMQCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-4,5-dichlorophenyl)acetamide
• IUPAC Traditional name: N-(2-amino-4,5-dichlorophenyl)acetamide
• Synonyms: N-(2-Amino-4,5-dichlorophenyl)acetamide; N-(2-Amino-4,5-dichlorophenyl)acetamide; N-(2-氨基-4,5-二氯苯基)乙酰胺

Database IDs

• CAS Number: 501076-48-8
• MDL Number: MFCD06656004
• PubChem SID: 162060753; 24883135
• PubChem CID: 304812

CALCULATED PROPERTIES

• Molar Refractivity: 55.231 cm^3
• Polarizability: 20.193707 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.770523
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5899879
• LogD (pH = 7.4): 1.5901177
• Log P: 1.5901196

PROPERTIES

Physical Property

• Melting Point: 155-162 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H2NC6H2(Cl)2NHCOCH3

DETAILS

Sigma Aldrich - 641707

Packaging
5 g in glass bottle