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

• ChemBase ID: 56654
• Molecular Formular: C9H8ClNO4
• Molecular Mass: 229.61712
• Monoisotopic Mass: 229.01418542
• SMILES: [N+](=O)(c1c(OCC(=O)Cl)ccc(c1)C)[O-]
• Canonical SMILES: ClC(=O)COc1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H8ClNO4/c1-6-2-3-8(15-5-9(10)12)7(4-6)11(13)14/h2-4H,5H2,1H3
• InChIKey: CJUNFCXRVIQKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-2-nitrophenoxy)acetyl chloride
• IUPAC Traditional name: 2-(4-methyl-2-nitrophenoxy)acetyl chloride
• Synonyms: (4-Methyl-2-nitrophenoxy)acetyl chloride

Database IDs

• MDL Number: MFCD12197809
• PubChem SID: 162061417
• PubChem CID: 46779559

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.280293
• LogD (pH = 7.4): 2.280293
• Log P: 2.280293
• Molar Refractivity: 54.8302 cm^3
• Polarizability: 20.41241 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