methyl 2-bromo-3-[4-(trifluoromethoxy)phenyl]propanoate

• ChemBase ID: 7823
• Molecular Formular: C11H10BrF3O3
• Molecular Mass: 327.0945096
• Monoisotopic Mass: 325.97654084
• SMILES: O=C(C(Cc1ccc(cc1)OC(F)(F)F)Br)OC
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)OC(F)(F)F)Br
• InChI: InChI=1S/C11H10BrF3O3/c1-17-10(16)9(12)6-7-2-4-8(5-3-7)18-11(13,14)15/h2-5,9H,6H2,1H3
• InChIKey: DGQGOJSRNVNZMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-3-[4-(trifluoromethoxy)phenyl]propanoate
• IUPAC Traditional name: methyl 2-bromo-3-[4-(trifluoromethoxy)phenyl]propanoate
• Synonyms: Methyl 2-bromo-3-[4-(trifluoromethoxy)phenyl]-propionate; Methyl 2-bromo-3-[4-(trifluoromethoxy)phenyl]propionate 98%; Methyl 2-broMo-3-(4-(trifluoroMethoxy)phenyl)propanoate

Database IDs

• CAS Number: 175203-81-3
• MDL Number: MFCD00219777
• PubChem SID: 160971130
• PubChem CID: 2775328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3015895
• LogD (pH = 7.4): 4.3015895
• Log P: 4.3015895
• Molar Refractivity: 57.3327 cm^3
• Polarizability: 23.47171 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-104°C/0.8mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%