2-(4-chloro-3,5-dimethylphenoxy)acetyl chloride

• ChemBase ID: 56675
• Molecular Formular: C10H10Cl2O2
• Molecular Mass: 233.0912
• Monoisotopic Mass: 232.00578492
• SMILES: c1(c(cc(cc1C)OCC(=O)Cl)C)Cl
• Canonical SMILES: ClC(=O)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C10H10Cl2O2/c1-6-3-8(14-5-9(11)13)4-7(2)10(6)12/h3-4H,5H2,1-2H3
• InChIKey: WPIRXCPYYIXJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3,5-dimethylphenoxy)acetyl chloride
• IUPAC Traditional name: 2-(4-chloro-3,5-dimethylphenoxy)acetyl chloride
• Synonyms: (4-Chloro-3,5-dimethylphenoxy)acetyl chloride

Database IDs

• MDL Number: MFCD02628397
• PubChem SID: 162061438
• PubChem CID: 4769303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4577749
• LogD (pH = 7.4): 3.4577749
• Log P: 3.4577749
• Molar Refractivity: 57.3515 cm^3
• Polarizability: 22.076912 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false