ethyl 3-bromobenzoate

• ChemBase ID: 89067
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O=C(c1cc(ccc1)Br)OCC
• Canonical SMILES: CCOC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C9H9BrO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
• InChIKey: QAUASTLEZAPQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromobenzoate
• IUPAC Traditional name: ethyl 3-bromobenzoate
• Synonyms: 3-Bromobenzoic acid ethyl ester; 3-(Ethoxycarbonyl)bromobenzene; Ethyl 3-bromobenzoate; Ethyl 3-bromobenzoate; 3-溴苯甲酸乙酯

Database IDs

• CAS Number: 24398-88-7
• EC Number: 246-223-9
• MDL Number: MFCD00013529
• Beilstein Number: 1867121
• PubChem SID: 24860350; 162075953
• PubChem CID: 90488

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: 19.429956 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-131 °C/12 mmHg(lit.); 130-131°C/12mm; 261°C
• Flash Point: >110°C(230°F); >113 °C; >113°C; >235.4 °F
• Density: 1.430; 1.431; 1.431 g/mL at 25 °C(lit.)
• Refractive Index: 1.541; 1.5430; n20/D 1.541(lit.)

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 335819

Packaging
25 g in poly bottle