2-(2-methylphenoxy)butanoyl chloride

• ChemBase ID: 56710
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C(=O)(C(Oc1c(C)cccc1)CC)Cl
• Canonical SMILES: CCC(C(=O)Cl)Oc1ccccc1C
• InChI: InChI=1S/C11H13ClO2/c1-3-9(11(12)13)14-10-7-5-4-6-8(10)2/h4-7,9H,3H2,1-2H3
• InChIKey: OVNWMXIRUZIBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenoxy)butanoyl chloride
• IUPAC Traditional name: 2-(2-methylphenoxy)butanoyl chloride
• Synonyms: 2-(2-Methylphenoxy)butanoyl chloride

Database IDs

• MDL Number: MFCD12197828
• PubChem SID: 162061473
• PubChem CID: 46779585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4315956
• LogD (pH = 7.4): 3.4315956
• Log P: 3.4315956
• Molar Refractivity: 56.5234 cm^3
• Polarizability: 22.075182 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false