2-(2-chloro-4-nitrophenoxy)-2-methylpropanoyl chloride

• ChemBase ID: 56741
• Molecular Formular: C10H9Cl2NO4
• Molecular Mass: 278.08876
• Monoisotopic Mass: 276.99086313
• SMILES: [N+](=O)(c1cc(c(OC(C(=O)Cl)(C)C)cc1)Cl)[O-]
• Canonical SMILES: ClC(=O)C(Oc1ccc(cc1Cl)[N+](=O)[O-])(C)C
• InChI: InChI=1S/C10H9Cl2NO4/c1-10(2,9(12)14)17-8-4-3-6(13(15)16)5-7(8)11/h3-5H,1-2H3
• InChIKey: FRAHPPVBHLTWOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoyl chloride
• IUPAC Traditional name: 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoyl chloride
• Synonyms: 2-(2-Chloro-4-nitrophenoxy)-2-methylpropanoyl chloride

Database IDs

• MDL Number: MFCD12197858
• PubChem SID: 162061504
• PubChem CID: 46779604

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3724465
• LogD (pH = 7.4): 3.3724465
• Log P: 3.3724465
• Molar Refractivity: 63.801 cm^3
• Polarizability: 24.280598 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false