2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl chloride

• ChemBase ID: 56672
• Molecular Formular: C17H17ClO2
• Molecular Mass: 288.76868
• Monoisotopic Mass: 288.09170746
• SMILES: C(c1ccc(OCC(=O)Cl)cc1)(c1ccccc1)(C)C
• Canonical SMILES: ClC(=O)COc1ccc(cc1)C(c1ccccc1)(C)C
• InChI: InChI=1S/C17H17ClO2/c1-17(2,13-6-4-3-5-7-13)14-8-10-15(11-9-14)20-12-16(18)19/h3-11H,12H2,1-2H3
• InChIKey: BSDHAJCIHFXUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl chloride
• IUPAC Traditional name: 2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl chloride
• Synonyms: [4-(1-Methyl-1-phenylethyl)phenoxy]acetyl chloride

Database IDs

• MDL Number: MFCD11107995
• PubChem SID: 162061435
• PubChem CID: 33740466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.505748
• LogD (pH = 7.4): 4.505748
• Log P: 4.505748
• Molar Refractivity: 91.7196 cm^3
• Polarizability: 31.651522 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