6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 42499
• Molecular Formular: C10H8ClNO3
• Molecular Mass: 225.62842
• Monoisotopic Mass: 225.0192708
• SMILES: N1c2cc(C(=O)CCl)ccc2OCC1=O
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C10H8ClNO3/c11-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5H2,(H,12,14)
• InChIKey: MIAHXWVABDHISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-(2-chloroacetyl)-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-(2-Chloroacetyl)-2H-1,4-benzoxazin-3(4H)-one; 6-(Chloroacetyl)-2H-1,4-benzoxazin-3(4H)-one; 6-(2-chloroacetyl)-2H-benzo[b][1,4]oxazin-3(4H)-one; 6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one; 6-(氯乙酰基)-2H-1,4-苯并噁嗪-3(4H)-酮

Database IDs

• CAS Number: 26518-76-3
• MDL Number: MFCD01321312
• PubChem SID: 162047262; 24871135
• PubChem CID: 2764458

CALCULATED PROPERTIES

• Acid pKa: 11.48561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84960485
• LogD (pH = 7.4): 0.8495714
• Log P: 0.84960526
• Molar Refractivity: 55.9811 cm^3
• Polarizability: 20.814419 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C; 228 °C; 228°C; 228-230 °C(lit.)
• Hydrophobicity(logP): 0.882

Safety Information

• 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%; 95%; 98%
• Empirical Formula (Hill Notation): C10H8ClNO3

DETAILS

Sigma Aldrich - 475483

Packaging
25 g in glass bottle