methyl 2-bromobenzoate

• ChemBase ID: 70552
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: C(=O)(c1c(cccc1)Br)OC
• Canonical SMILES: COC(=O)c1ccccc1Br
• InChI: InChI=1S/C8H7BrO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
• InChIKey: SWGQITQOBPXVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromobenzoate
• IUPAC Traditional name: methyl 2-bromobenzoate
• Synonyms: Methyl 2-bromobenzoate; 2-(Methoxycarbonyl)bromobenzene; Methyl 2-bromobenzoate; 2-Bromobenzoic acid methyl ester; 邻溴苯甲酸甲酯; 2-溴苯甲酸甲酯

Database IDs

• CAS Number: 610-94-6
• EC Number: 210-241-5
• MDL Number: MFCD00016328
• Beilstein Number: 1862501
• PubChem SID: 162036267; 24864196
• PubChem CID: 11894

CALCULATED PROPERTIES

• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7454753
• LogD (pH = 7.4): 2.7454753
• Log P: 2.7454753
• Molar Refractivity: 45.7061 cm^3
• Polarizability: 17.625116 Å^3

PROPERTIES

Physical Property

• Boiling Point: 252 °C(lit.); 252°C; 252°C
• Flash Point: >110°C; >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.532; 1.532 g/mL at 25 °C(lit.)
• Refractive Index: 1.559; 1.5590; n20/D 1.559(lit.)
• Hydrophobicity(logP): 2.534

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%; 99%
• Linear Formula: BrC6H4CO2CH3

DETAILS

Sigma Aldrich - 387851

Packaging
5, 25 mL in glass bottle

REFERENCES

• Heck reaction with acrylonitrile results in lactonization to give the benzofuran-2-one 3-(cyanomethyl)-2-coumaranone: J. Heterocycl. Chem., 32, 1587 (1995):