ethyl 2-bromobenzoate

• ChemBase ID: 84023
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O=C(c1ccccc1Br)OCC
• Canonical SMILES: CCOC(=O)c1ccccc1Br
• InChI: InChI=1S/C9H9BrO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3
• InChIKey: BIHHBTVQFPVSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromobenzoate
• IUPAC Traditional name: ethyl 2-bromobenzoate
• Synonyms: Ethyl 2-bromobenzoate; Ethyl 2-bromobenzoate; 2-Bromobenzoic acid ethyl ester; 2-溴苯甲酸乙酯

Database IDs

• CAS Number: 6091-64-1
• EC Number: 228-034-3
• MDL Number: MFCD00015443
• Beilstein Number: 2207360
• PubChem SID: 162071139; 24860348
• PubChem CID: 80186

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: 19.432777 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117 °C/17 mmHg(lit.); 255°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.440; 1.443 g/mL at 25 °C(lit.)
• Refractive Index: 1.5440; n20/D 1.544(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: BrC6H4CO2C2H5

DETAILS

Sigma Aldrich - 335800

Packaging
25 g in glass bottle