2-methyl-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl chloride

• ChemBase ID: 56762
• Molecular Formular: C19H21ClO2
• Molecular Mass: 316.82184
• Monoisotopic Mass: 316.12300759
• SMILES: C(C(=O)Cl)(Oc1ccc(C(c2ccccc2)(C)C)cc1)(C)C
• Canonical SMILES: ClC(=O)C(Oc1ccc(cc1)C(c1ccccc1)(C)C)(C)C
• InChI: InChI=1S/C19H21ClO2/c1-18(2,14-8-6-5-7-9-14)15-10-12-16(13-11-15)22-19(3,4)17(20)21/h5-13H,1-4H3
• InChIKey: BTLAPTGCAGCZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197863
• PubChem SID: 162061525
• PubChem CID: 46779615

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.507278
• LogD (pH = 7.4): 5.507278
• Log P: 5.507278
• Molar Refractivity: 100.9268 cm^3
• Polarizability: 35.337425 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false