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

• ChemBase ID: 56656
• Molecular Formular: C8H5Cl2NO4
• Molecular Mass: 250.0356
• Monoisotopic Mass: 248.95956301
• SMILES: [N+](=O)(c1cc(c(OCC(=O)Cl)cc1)Cl)[O-]
• Canonical SMILES: ClC(=O)COc1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H5Cl2NO4/c9-6-3-5(11(13)14)1-2-7(6)15-4-8(10)12/h1-3H,4H2
• InChIKey: UAVMMMWWTVRNGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197811
• PubChem SID: 162061419
• PubChem CID: 46779561

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3709164
• LogD (pH = 7.4): 2.3709164
• Log P: 2.3709164
• Molar Refractivity: 54.5938 cm^3
• Polarizability: 20.667025 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