N-(4-bromophenyl)-2-chloroacetamide

• ChemBase ID: 26901
• Molecular Formular: C8H7BrClNO
• Molecular Mass: 248.50428
• Monoisotopic Mass: 246.93995353
• SMILES: C(=O)(Nc1ccc(Br)cc1)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C8H7BrClNO/c9-6-1-3-7(4-2-6)11-8(12)5-10/h1-4H,5H2,(H,11,12)
• InChIKey: FRZKCMCCQAJIBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-2-chloroacetamide
• IUPAC Traditional name: N-(4-bromophenyl)-2-chloroacetamide
• Synonyms: N-(4-Bromophenyl)-2-chloroacetamide; N-(4-Bromophenyl)-2-chloroacetamide; N1-(4-bromophenyl)-2-chloroacetamide; N-(4-溴苯基)-2-氯乙酰胺

Database IDs

• CAS Number: 2564-02-5
• MDL Number: MFCD00018903
• PubChem SID: 160990208; 24847356
• PubChem CID: 17374

CALCULATED PROPERTIES

• Acid pKa: 13.428675
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5170527
• LogD (pH = 7.4): 2.5170522
• Log P: 2.5170527
• Molar Refractivity: 53.297 cm^3
• Polarizability: 19.972622 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-184 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: AD9630000
• 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: 96%
• Linear Formula: ClCH2CONHC6H4Br