ethyl 5-bromo-2-chlorobenzoate

• ChemBase ID: 85704
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: O=C(c1c(ccc(c1)Br)Cl)OCC
• Canonical SMILES: CCOC(=O)c1cc(Br)ccc1Cl
• InChI: InChI=1S/C9H8BrClO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3
• InChIKey: AMGWDYLEMSMUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-2-chlorobenzoate
• IUPAC Traditional name: ethyl 5-bromo-2-chlorobenzoate
• Synonyms: Ethyl 5-Bromo-2-chlorobenzoate; 5-Bromo-2-chlorobenzoic acid ethyl ester; Ethyl 5-bromo-2-chlorobenzoate; 5-溴-2-氯苯甲酸乙酯

Database IDs

• CAS Number: 76008-73-6
• MDL Number: MFCD00013635
• Beilstein Number: 6501991
• PubChem SID: 162072820; 24877637
• PubChem CID: 144749

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7063282
• LogD (pH = 7.4): 3.7063282
• Log P: 3.7063282
• Molar Refractivity: 55.2595 cm^3
• Polarizability: 21.423006 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156-157°C/13mm; 288 °C(lit.)
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.480; 1.55 g/mL at 25 °C(lit.)
• Refractive Index: 1.5590; n20/D 1.56(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: BrC6H3(Cl)CO2C2H5

DETAILS

Sigma Aldrich - 529028

Packaging
25 g in glass bottle