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

• ChemBase ID: 56702
• Molecular Formular: C11H12Cl2O2
• Molecular Mass: 247.11778
• Monoisotopic Mass: 246.02143498
• SMILES: c1(c(cc(OC(C(=O)Cl)C)cc1C)C)Cl
• Canonical SMILES: ClC(=O)C(Oc1cc(C)c(c(c1)C)Cl)C
• InChI: InChI=1S/C11H12Cl2O2/c1-6-4-9(5-7(2)10(6)12)15-8(3)11(13)14/h4-5,8H,1-3H3
• InChIKey: GZCMIOVDMJERDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11941213
• PubChem SID: 162061465
• PubChem CID: 46779579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0265393
• LogD (pH = 7.4): 4.0265393
• Log P: 4.0265393
• Molar Refractivity: 61.8454 cm^3
• Polarizability: 23.904194 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