1-(4-amino-3,5-dichlorophenyl)ethan-1-one

• ChemBase ID: 69780
• Molecular Formular: C8H7Cl2NO
• Molecular Mass: 204.05328
• Monoisotopic Mass: 202.99046921
• SMILES: C(=O)(C)c1cc(c(c(c1)Cl)N)Cl
• Canonical SMILES: CC(=O)c1cc(Cl)c(c(c1)Cl)N
• InChI: InChI=1S/C8H7Cl2NO/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-3H,11H2,1H3
• InChIKey: JLPKZJDZXIKSCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3,5-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-amino-3,5-dichlorophenyl)ethanone
• Synonyms: 1-(4-Amino-3,5-dichlorophenyl)-ethanone; 3,5-Dichloro-4-aminoacetophenone; 4′-Amino-3′,5′-dichloroacetophenone; 1-(4-amino-3,5-dichlorophenyl)ethan-1-one; 4'-Amino-3',5'-dichloroacetophenone; 1-(4-Amino-3,5-dichlorophenyl)ethan-1-one; 1-(4-Amino-3,5-dichlorophenyl)-2-ethanone; 1-(4-氨基-3,5-二氯苯基)-乙酮; 4-氨基-3,5-二氯苯乙酮; 3',5'-二氯-4'-氨基苯乙酮

Database IDs

• CAS Number: 37148-48-4
• EC Number: 253-368-1
• MDL Number: MFCD00238535
• PubChem SID: 162035505; 24878138
• PubChem CID: 604812

CALCULATED PROPERTIES

• Acid pKa: 16.318672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9100543
• LogD (pH = 7.4): 1.9100567
• Log P: 1.9100567
• Molar Refractivity: 50.7708 cm^3
• Polarizability: 19.016329 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol
• Apperance: Light Tan to Brown Solid
• Melting Point: 162-164°C; 162-166 °C(lit.); 165 - 167°C
• Hydrophobicity(logP): 2.453

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: H2NC6H2(Cl)2C(O)CH3

DETAILS

Sigma Aldrich - 536148

Packaging
25 g in glass bottle