2,2-dichloro-1-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one

• ChemBase ID: 158237
• Molecular Formular: C11H11Cl2NO2
• Molecular Mass: 260.11654
• Monoisotopic Mass: 259.01668396
• SMILES: CC1COc2ccccc2N1C(=O)C(Cl)Cl
• Canonical SMILES: CC1COc2c(N1C(=O)C(Cl)Cl)cccc2
• InChI: InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3
• InChIKey: PFJJMJDEVDLPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-1-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one
• IUPAC Traditional name: benoxacor
• Synonyms: Benoxacor; 解草酮

Database IDs

• CAS Number: 98730-04-2
• MDL Number: MFCD01311820
• Beilstein Number: 4190275
• PubChem SID: 24869633; 162252373
• PubChem CID: 62306

CALCULATED PROPERTIES

• Acid pKa: 12.995355
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4439294
• LogD (pH = 7.4): 2.4439282
• Log P: 2.4439294
• Molar Refractivity: 62.9257 cm^3
• Polarizability: 24.427217 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >107 °C; >224.6 °F

Safety Information

• RTECS: DM3029000
• German water hazard class: 2
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H11Cl2NO2

DETAILS

Sigma Aldrich - 46001

Legal Information
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