2-[4-(propan-2-yl)phenoxy]butanoyl chloride

• ChemBase ID: 56720
• Molecular Formular: C13H17ClO2
• Molecular Mass: 240.72588
• Monoisotopic Mass: 240.09170746
• SMILES: C(=O)(C(Oc1ccc(cc1)C(C)C)CC)Cl
• Canonical SMILES: CCC(C(=O)Cl)Oc1ccc(cc1)C(C)C
• InChI: InChI=1S/C13H17ClO2/c1-4-12(13(14)15)16-11-7-5-10(6-8-11)9(2)3/h5-9,12H,4H2,1-3H3
• InChIKey: KYJQNYATXHJZNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenoxy]butanoyl chloride
• IUPAC Traditional name: 2-(4-isopropylphenoxy)butanoyl chloride
• Synonyms: 2-(4-Isopropylphenoxy)butanoyl chloride

Database IDs

• MDL Number: MFCD12197838
• PubChem SID: 162061483
• PubChem CID: 46779591

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.163183
• LogD (pH = 7.4): 4.163183
• Log P: 4.163183
• Molar Refractivity: 65.673 cm^3
• Polarizability: 25.74746 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false