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

• ChemBase ID: 56730
• Molecular Formular: C19H21ClO2
• Molecular Mass: 316.82184
• Monoisotopic Mass: 316.12300759
• SMILES: C(c1ccc(OC(C(=O)Cl)CC)cc1)(c1ccccc1)(C)C
• Canonical SMILES: CCC(C(=O)Cl)Oc1ccc(cc1)C(c1ccccc1)(C)C
• InChI: InChI=1S/C19H21ClO2/c1-4-17(18(20)21)22-16-12-10-15(11-13-16)19(2,3)14-8-6-5-7-9-14/h5-13,17H,4H2,1-3H3
• InChIKey: NNUGMPOMICYXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197848
• PubChem SID: 162061493
• PubChem CID: 46779598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5970345
• LogD (pH = 7.4): 5.5970345
• Log P: 5.5970345
• Molar Refractivity: 100.7375 cm^3
• Polarizability: 35.3373 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false