tert-butyl 2-phenylacetate

• ChemBase ID: 237722
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(=O)(OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C12H16O2/c1-12(2,3)14-11(13)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
• InChIKey: QROFQHQXTMKORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-phenylacetate
• IUPAC Traditional name: tert-butyl 2-phenylacetate
• Synonyms: tert-butyl 2-phenylacetate

Database IDs

• MDL Number: MFCD19600048
• PubChem SID: 164293632
• PubChem CID: 316203

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8108478
• LogD (pH = 7.4): 2.8108478
• Log P: 2.8108478
• Molar Refractivity: 55.9403 cm^3
• Polarizability: 22.142221 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.057

Product Information

• Purity: 95%