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

• ChemBase ID: 56679
• Molecular Formular: C10H10ClNO4
• Molecular Mass: 243.6437
• Monoisotopic Mass: 243.02983549
• SMILES: [N+](=O)(c1c(OC(C(=O)Cl)C)ccc(c1)C)[O-]
• Canonical SMILES: ClC(=O)C(Oc1ccc(cc1[N+](=O)[O-])C)C
• InChI: InChI=1S/C10H10ClNO4/c1-6-3-4-9(8(5-6)12(14)15)16-7(2)10(11)13/h3-5,7H,1-2H3
• InChIKey: LXOJOTMFPMSXRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197816
• PubChem SID: 162061442
• PubChem CID: 46779566

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8490574
• LogD (pH = 7.4): 2.8490574
• Log P: 2.8490574
• Molar Refractivity: 59.3241 cm^3
• Polarizability: 22.22834 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