2-(4-chloro-3-methylphenoxy)propanoyl chloride

• ChemBase ID: 56701
• Molecular Formular: C10H10Cl2O2
• Molecular Mass: 233.0912
• Monoisotopic Mass: 232.00578492
• SMILES: C(=O)(C(Oc1cc(c(cc1)Cl)C)C)Cl
• Canonical SMILES: ClC(=O)C(Oc1ccc(c(c1)C)Cl)C
• InChI: InChI=1S/C10H10Cl2O2/c1-6-5-8(3-4-9(6)11)14-7(2)10(12)13/h3-5,7H,1-2H3
• InChIKey: DHGCYVPQCYVUJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11940430
• PubChem SID: 162061464
• PubChem CID: 46779578

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: 22.15023 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