2-(4-nitrophenoxy)propanoyl chloride

• ChemBase ID: 56696
• Molecular Formular: C9H8ClNO4
• Molecular Mass: 229.61712
• Monoisotopic Mass: 229.01418542
• SMILES: [N+](=O)(c1ccc(OC(C(=O)Cl)C)cc1)[O-]
• Canonical SMILES: ClC(=O)C(Oc1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H8ClNO4/c1-6(9(10)12)15-8-4-2-7(3-5-8)11(13)14/h2-6H,1H3
• InChIKey: IKYPKKNPZHHIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11940267
• PubChem SID: 162061459
• PubChem CID: 15315733

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.335636
• LogD (pH = 7.4): 2.335636
• Log P: 2.335636
• Molar Refractivity: 54.2829 cm^3
• Polarizability: 20.480227 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