2-(4-methoxyphenoxy)butanoyl chloride

• ChemBase ID: 56727
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: C(=O)(C(Oc1ccc(cc1)OC)CC)Cl
• Canonical SMILES: CCC(C(=O)Cl)Oc1ccc(cc1)OC
• InChI: InChI=1S/C11H13ClO3/c1-3-10(11(12)13)15-9-6-4-8(14-2)5-7-9/h4-7,10H,3H2,1-2H3
• InChIKey: YMUSJESQIJZTQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)butanoyl chloride
• IUPAC Traditional name: 2-(4-methoxyphenoxy)butanoyl chloride
• Synonyms: 2-(4-Methoxyphenoxy)butanoyl chloride

Database IDs

• MDL Number: MFCD12197845
• PubChem SID: 162061490
• PubChem CID: 46779596

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7605028
• LogD (pH = 7.4): 2.7605028
• Log P: 2.7605028
• Molar Refractivity: 57.9454 cm^3
• Polarizability: 22.853487 Å^3
• Polar Surface Area: 35.53 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false