2-oxo-2-phenylethyl 2-[4-(bromomethyl)phenyl]acetate

• ChemBase ID: 131930
• Molecular Formular: C17H15BrO3
• Molecular Mass: 347.2032
• Monoisotopic Mass: 346.02045634
• SMILES: c1ccc(cc1)C(=O)COC(=O)Cc1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)CC(=O)OCC(=O)c1ccccc1
• InChI: InChI=1S/C17H15BrO3/c18-11-14-8-6-13(7-9-14)10-17(20)21-12-16(19)15-4-2-1-3-5-15/h1-9H,10-12H2
• InChIKey: BUQPIKAEKYNDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-phenylethyl 2-[4-(bromomethyl)phenyl]acetate
• IUPAC Traditional name: 2-oxo-2-phenylethyl 2-[4-(bromomethyl)phenyl]acetate
• Synonyms: 4-(Bromomethyl)phenylacetic acid phenacyl ester; 2-Oxo-2-phenylethyl 2-(4-(bromomethyl)phenyl)acetate; Phenacyl 4-(bromomethyl)phenylacetate; 4-(溴甲基)苯乙酸苯乙酮酯; 4-(溴甲基)苯乙酸苯甲酰甲酯

Database IDs

• CAS Number: 66270-97-1
• MDL Number: MFCD00009632
• Beilstein Number: 2292032
• PubChem SID: 24891747; 24859084; 24844954; 162226207
• PubChem CID: 570776

CALCULATED PROPERTIES

• Acid pKa: 13.723
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.761848
• LogD (pH = 7.4): 3.7618477
• Log P: 3.761848
• Molar Refractivity: 84.8868 cm^3
• Polarizability: 32.589455 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-87 °C; 84-87 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (GC); 95%; 95+%
• Grade: technical
• Empirical Formula (Hill Notation): C17H15BrO3

DETAILS

Sigma Aldrich - B4022

Application
制备氨基酰氧基甲基 PAM 树脂所用的试剂。

Sigma Aldrich - 317543

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 00786

Other Notes
Building block for preparing amino acid PAM linker. The Pac ester is orthogonally stable to cleavage conditions of most protective groups used in FMOC-SPPS1,2