2-(4-methylphenoxy)acetyl chloride

• ChemBase ID: 56300
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: C(=O)(COc1ccc(cc1)C)Cl
• Canonical SMILES: ClC(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C9H9ClO2/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3
• InChIKey: VUVSVAJNUZCUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxy)acetyl chloride
• IUPAC Traditional name: 2-(4-methylphenoxy)acetyl chloride
• Synonyms: (4-Methylphenoxy)acetyl chloride

Database IDs

• CAS Number: 15516-47-9
• MDL Number: MFCD00235216
• PubChem SID: 162061063
• PubChem CID: 10976181

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: 18.404425 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.565

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%