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

• ChemBase ID: 56691
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: C(=O)(C(Oc1ccc(cc1)C(C)C)C)Cl
• Canonical SMILES: CC(C(=O)Cl)Oc1ccc(cc1)C(C)C
• InChI: InChI=1S/C12H15ClO2/c1-8(2)10-4-6-11(7-5-10)15-9(3)12(13)14/h4-9H,1-3H3
• InChIKey: MYALTZDEXDDCTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11940077
• PubChem SID: 162061454
• PubChem CID: 46779573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.640661
• LogD (pH = 7.4): 3.640661
• Log P: 3.640661
• Molar Refractivity: 61.149 cm^3
• Polarizability: 23.909142 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