ethyl 4-bromobenzoate

• ChemBase ID: 69900
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C(=O)(c1ccc(cc1)Br)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
• InChIKey: XZIAFENWXIQIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromobenzoate
• IUPAC Traditional name: ethyl 4-bromobenzoate
• Synonyms: 4-Bromobenzoic acid ethyl ester; Ethyl 4-bromobenzoate; Ethyl 4-bromobenzoate 99+%; Ethyl 4-bromobenzoate; 4-溴苯甲酸乙酯

Database IDs

• CAS Number: 5798-75-4
• EC Number: 227-347-2
• MDL Number: MFCD00016329
• Beilstein Number: 1867129
• Merck Index: 141408
• PubChem SID: 24862216; 162035625
• PubChem CID: 22043

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1022835
• LogD (pH = 7.4): 3.1022835
• Log P: 3.1022835
• Molar Refractivity: 50.4547 cm^3
• Polarizability: 19.429756 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 131 °C/14 mmHg(lit.); 262-264°C; 262-264°C
• Flash Point: >110°C; >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.403; 1.403 g/mL at 25 °C(lit.)
• Refractive Index: 1.5460; n20/D 1.544(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 51/53
• Safety Statements: 61
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%; 98+%
• Linear Formula: BrC6H4CO2C2H5

DETAILS

Sigma Aldrich - 363774

Packaging
25, 100 g in glass bottle