ethyl 2-bromo-2-(3-chlorophenyl)acetate

• ChemBase ID: 22565
• Molecular Formular: C10H10BrClO2
• Molecular Mass: 277.5422
• Monoisotopic Mass: 275.95526924
• SMILES: c1(cc(ccc1)Cl)C(C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)C(c1cccc(c1)Cl)Br
• InChI: InChI=1S/C10H10BrClO2/c1-2-14-10(13)9(11)7-4-3-5-8(12)6-7/h3-6,9H,2H2,1H3
• InChIKey: WEQPTHXMNMLSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-2-(3-chlorophenyl)acetate
• IUPAC Traditional name: ethyl 2-bromo-2-(3-chlorophenyl)acetate
• Synonyms: Ethyl 2-bromo-2-(3-chlorophen-1-yl)acetate

Database IDs

• CAS Number: 41024-33-3
• MDL Number: MFCD04116364
• PubChem SID: 160985872
• PubChem CID: 12717576

CALCULATED PROPERTIES

• Acid pKa: 19.996332
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5426695
• LogD (pH = 7.4): 3.5426695
• Log P: 3.5426695
• Molar Refractivity: 59.0608 cm^3
• Polarizability: 23.148893 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false