ethyl 2-(2-bromophenyl)acetate

• ChemBase ID: 83329
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: O=C(Cc1c(cccc1)Br)OCC
• Canonical SMILES: CCOC(=O)Cc1ccccc1Br
• InChI: InChI=1S/C10H11BrO2/c1-2-13-10(12)7-8-5-3-4-6-9(8)11/h3-6H,2,7H2,1H3
• InChIKey: MZQXAVZPEZUJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-bromophenyl)acetate
• IUPAC Traditional name: ethyl 2-(2-bromophenyl)acetate
• Synonyms: Ethyl 2-bromophenylacetate; 2-Bromophenylacetic acid ethyl ester; Ethyl 2-bromophenylacetate; α-溴苯乙酸乙酯

Database IDs

• CAS Number: 2178-24-7
• MDL Number: MFCD00051921
• PubChem SID: 162070448
• PubChem CID: 2780092

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8824487
• LogD (pH = 7.4): 2.8824487
• Log P: 2.8824487
• Molar Refractivity: 54.5061 cm^3
• Polarizability: 21.267633 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38°C; 35-38°C
• Flash Point: 110°C

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%