propan-2-yl 2-bromobenzoate

• ChemBase ID: 84028
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: O(C(=O)c1ccccc1Br)C(C)C
• Canonical SMILES: CC(OC(=O)c1ccccc1Br)C
• InChI: InChI=1S/C10H11BrO2/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7H,1-2H3
• InChIKey: QTCRCHHNKWSPHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-bromobenzoate
• IUPAC Traditional name: isopropyl 2-bromobenzoate
• Synonyms: Prop-2-yl 2-bromobenzoate; Isopropyl 2-bromobenzoate

Database IDs

• CAS Number: 59247-52-8
• MDL Number: MFCD00027951
• PubChem SID: 162071144
• PubChem CID: 603261

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5188584
• LogD (pH = 7.4): 3.5188584
• Log P: 3.5188584
• Molar Refractivity: 54.8735 cm^3
• Polarizability: 21.2456 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92°C/4mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%