2-(4-methoxyphenoxy)acetyl chloride

• ChemBase ID: 16466
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: c1(ccc(cc1)OC)OCC(=O)Cl
• Canonical SMILES: COc1ccc(cc1)OCC(=O)Cl
• InChI: InChI=1S/C9H9ClO3/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3
• InChIKey: JVXJGLIGBHCEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)acetyl chloride
• IUPAC Traditional name: 2-(4-methoxyphenoxy)acetyl chloride
• Synonyms: (4-methoxyphenoxy)acetyl chloride; (4-Methoxy-phenoxy)-acetyl chloride

Database IDs

• CAS Number: 42082-29-1
• MDL Number: MFCD02812478
• PubChem SID: 160979773
• PubChem CID: 3126949

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6692163
• LogD (pH = 7.4): 1.6692163
• Log P: 1.6692163
• Molar Refractivity: 48.9275 cm^3
• Polarizability: 19.195162 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.223

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%