2-(2-nitrophenoxy)butanoyl chloride

• ChemBase ID: 56726
• Molecular Formular: C10H10ClNO4
• Molecular Mass: 243.6437
• Monoisotopic Mass: 243.02983549
• SMILES: [N+](=O)(c1c(OC(C(=O)Cl)CC)cccc1)[O-]
• Canonical SMILES: CCC(C(=O)Cl)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H10ClNO4/c1-2-8(10(11)13)16-9-6-4-3-5-7(9)12(14)15/h3-6,8H,2H2,1H3
• InChIKey: DFFNKEZSCROFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrophenoxy)butanoyl chloride
• IUPAC Traditional name: 2-(2-nitrophenoxy)butanoyl chloride
• Synonyms: 2-(2-Nitrophenoxy)butanoyl chloride

Database IDs

• MDL Number: MFCD12197844
• PubChem SID: 162061489
• PubChem CID: 46779595

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8581583
• LogD (pH = 7.4): 2.8581583
• Log P: 2.8581583
• Molar Refractivity: 58.8069 cm^3
• Polarizability: 22.300013 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false