N-(4-chlorophenyl)-3-oxobutanamide

• ChemBase ID: 106790
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: CC(=O)CC(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CC(=O)C
• InChI: InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)
• InChIKey: JMRJWEJJUKUBEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-3-oxobutanamide
• IUPAC Traditional name: 4'-chloroacetoacetanilide
• Synonyms: N-(2-Chlorophenyl)-3-oxobutyramide; 2'-Chloroacetoacetanilide; ACETOACET-p-CHLOROANILIDE; 4′-Chloroacetoacetanilide; 2'-氯乙酰乙酰替苯胺; 乙酰基乙酰对氯苯胺

Database IDs

• CAS Number: 101-92-8; 93-70-9
• EC Number: 202-269-1; 202-989-6
• MDL Number: MFCD00000613; MFCD00018224
• PubChem SID: 24848116; 162087709
• PubChem CID: 7587

CALCULATED PROPERTIES

• Acid pKa: 10.700084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0368521
• LogD (pH = 7.4): 2.0366373
• Log P: 2.0368547
• Molar Refractivity: 55.621 cm^3
• Polarizability: 20.860258 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106°C; 131-134 °C(lit.)

Safety Information

• RTECS: AK4300000; AK4375000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3COCH2CONHC6H4Cl

DETAILS

MP Biomedicals - 05201427

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 133655

Packaging
100, 500 g in poly bottle