2-(2-methylphenoxy)acetyl chloride

• ChemBase ID: 56657
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: C(=O)(COc1c(C)cccc1)Cl
• Canonical SMILES: ClC(=O)COc1ccccc1C
• InChI: InChI=1S/C9H9ClO2/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3
• InChIKey: RZUPIOFRAVBUAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15516-43-5
• MDL Number: MFCD11107992
• PubChem SID: 162061420
• PubChem CID: 12353488

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.340309
• LogD (pH = 7.4): 2.340309
• Log P: 2.340309
• Molar Refractivity: 47.5055 cm^3
• Polarizability: 18.405872 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.563

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%