2-(4-chlorophenoxy)butanoyl chloride

• ChemBase ID: 56715
• Molecular Formular: C10H10Cl2O2
• Molecular Mass: 233.0912
• Monoisotopic Mass: 232.00578492
• SMILES: C(=O)(C(Oc1ccc(Cl)cc1)CC)Cl
• Canonical SMILES: CCC(C(=O)Cl)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C10H10Cl2O2/c1-2-9(10(12)13)14-8-5-3-7(11)4-6-8/h3-6,9H,2H2,1H3
• InChIKey: LGEVIMQAAQJLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)butanoyl chloride
• IUPAC Traditional name: 2-(4-chlorophenoxy)butanoyl chloride
• Synonyms: 2-(4-Chlorophenoxy)butanoyl chloride

Database IDs

• MDL Number: MFCD12197833
• PubChem SID: 162061478
• PubChem CID: 13239464

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5222187
• LogD (pH = 7.4): 3.5222187
• Log P: 3.5222187
• Molar Refractivity: 56.287 cm^3
• Polarizability: 22.223478 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false