[2-(acetyloxy)-5-(2-bromoacetyl)phenyl]methyl acetate

• ChemBase ID: 158976
• Molecular Formular: C13H13BrO5
• Molecular Mass: 329.14332
• Monoisotopic Mass: 327.99463552
• SMILES: c1c(c(cc(c1)C(=O)CBr)COC(=O)C)OC(=O)C
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)COC(=O)C)OC(=O)C
• InChI: InChI=1S/C13H13BrO5/c1-8(15)18-7-11-5-10(12(17)6-14)3-4-13(11)19-9(2)16/h3-5H,6-7H2,1-2H3
• InChIKey: QVJPOKCPMZBJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetyloxy)-5-(2-bromoacetyl)phenyl]methyl acetate
• IUPAC Traditional name: [2-(acetyloxy)-5-(2-bromoacetyl)phenyl]methyl acetate
• Synonyms: 2-Acetoxymethyl-4-bromophenyl Acetate; 2-Bromo-4'-hydroxy-3'-(hydroxymethyl)acetophenone Diacetate; 1-[4-(Acetyloxy)-3-[(acetyloxy)methyl]phenyl]-2-bromoethanone; 4-Acetoxy-3-acetoxymethyl-α-bromoacetophenone

Database IDs

• CAS Number: 24085-07-2
• PubChem SID: 162253111
• PubChem CID: 11278896

CALCULATED PROPERTIES

• Acid pKa: 15.505454
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.534769
• LogD (pH = 7.4): 1.534769
• Log P: 1.534769
• Molar Refractivity: 71.2973 cm^3
• Polarizability: 27.674486 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - A164135

Salmeterol intermediate.