2-(2,3-dimethylphenoxy)butanoyl chloride

• ChemBase ID: 56714
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: c1(OC(C(=O)Cl)CC)c(c(ccc1)C)C
• Canonical SMILES: CCC(C(=O)Cl)Oc1cccc(c1C)C
• InChI: InChI=1S/C12H15ClO2/c1-4-10(12(13)14)15-11-7-5-6-8(2)9(11)3/h5-7,10H,4H2,1-3H3
• InChIKey: UYBKYPLGCSVSQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethylphenoxy)butanoyl chloride
• IUPAC Traditional name: 2-(2,3-dimethylphenoxy)butanoyl chloride
• Synonyms: 2-(2,3-Dimethylphenoxy)butanoyl chloride

Database IDs

• MDL Number: MFCD12197832
• PubChem SID: 162061477
• PubChem CID: 46779587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9450169
• LogD (pH = 7.4): 3.9450169
• Log P: 3.9450169
• Molar Refractivity: 61.5646 cm^3
• Polarizability: 23.836386 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