ethyl 3-(3-bromophenyl)-3-hydroxypropanoate

• ChemBase ID: 275897
• Molecular Formular: C11H13BrO3
• Molecular Mass: 273.12312
• Monoisotopic Mass: 272.00480628
• SMILES: C(C(=O)OCC)C(c1cc(Br)ccc1)O
• Canonical SMILES: CCOC(=O)CC(c1cccc(c1)Br)O
• InChI: InChI=1S/C11H13BrO3/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6,10,13H,2,7H2,1H3
• InChIKey: UTXUUSOFNXTNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3-bromophenyl)-3-hydroxypropanoate
• IUPAC Traditional name: ethyl 3-(3-bromophenyl)-3-hydroxypropanoate
• Synonyms: ethyl 3-(3-bromophenyl)-3-hydroxypropanoate

Database IDs

• MDL Number: MFCD16749037
• PubChem SID: 164331807
• PubChem CID: 12566303

CALCULATED PROPERTIES

• Acid pKa: 14.1511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2521138
• LogD (pH = 7.4): 2.2521138
• Log P: 2.2521138
• Molar Refractivity: 60.4686 cm^3
• Polarizability: 23.773304 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.489

Product Information

• Purity: 95%