propan-2-yl 2-bromo-2-methylpropanoate

• ChemBase ID: 85848
• Molecular Formular: C7H13BrO2
• Molecular Mass: 209.08092
• Monoisotopic Mass: 208.00989166
• SMILES: O(C(=O)C(Br)(C)C)C(C)C
• Canonical SMILES: CC(OC(=O)C(Br)(C)C)C
• InChI: InChI=1S/C7H13BrO2/c1-5(2)10-6(9)7(3,4)8/h5H,1-4H3
• InChIKey: UNZJYKKJZGIFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-bromo-2-methylpropanoate
• IUPAC Traditional name: isopropyl 2-bromo-2-methylpropanoate
• Synonyms: Isopropyl 2-bromo-2-methylpropanoate

Database IDs

• CAS Number: 51368-55-9
• MDL Number: MFCD00055235
• PubChem SID: 162072964
• PubChem CID: 2796293

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4203005
• LogD (pH = 7.4): 2.4203005
• Log P: 2.4203005
• Molar Refractivity: 43.5241 cm^3
• Polarizability: 17.221918 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168-170°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%