2-(2-chloro-5-methylphenoxy)propanoyl chloride

• ChemBase ID: 56676
• Molecular Formular: C10H10Cl2O2
• Molecular Mass: 233.0912
• Monoisotopic Mass: 232.00578492
• SMILES: c1(OC(C(=O)Cl)C)c(ccc(c1)C)Cl
• Canonical SMILES: CC(C(=O)Cl)Oc1cc(C)ccc1Cl
• InChI: InChI=1S/C10H10Cl2O2/c1-6-3-4-8(11)9(5-6)14-7(2)10(12)13/h3-5,7H,1-2H3
• InChIKey: SNGGCRDGXFFCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-5-methylphenoxy)propanoyl chloride
• IUPAC Traditional name: 2-(2-chloro-5-methylphenoxy)propanoyl chloride
• Synonyms: 2-(2-Chloro-5-methylphenoxy)propanoyl chloride

Database IDs

• MDL Number: MFCD12197813
• PubChem SID: 162061439
• PubChem CID: 46779563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5131178
• LogD (pH = 7.4): 3.5131178
• Log P: 3.5131178
• Molar Refractivity: 56.8042 cm^3
• Polarizability: 22.172909 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