methyl 4-bromobenzoate

• ChemBase ID: 69901
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: C(=O)(c1ccc(cc1)Br)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C8H7BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
• InChIKey: CZNGTXVOZOWWKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromobenzoate
• IUPAC Traditional name: methyl 4-bromobenzoate
• Synonyms: Methyl 4-bromobenzoate; 1-Bromo-4-(methoxycarbonyl)benzene; 4-Methoxycarbonyl-1-bromobenzene; 4-Methoxycarbonylphenyl Bromide; Methyl 4-Bromobenzoate; Methyl p-Bromobenzoate; NSC 9392; p-Bromobenzoic Acid Methyl Ester; 4-Bromobenzoic Acid Methyl Ester; Methyl 4-bromobenzoate; 4-Bromobenzoic acid methyl ester; 对溴苯甲酸甲酯; 4-溴苯甲酸甲酯

Database IDs

• CAS Number: 619-42-1
• EC Number: 210-596-6
• MDL Number: MFCD00013531
• Beilstein Number: 2045132
• Merck Index: 141408
• PubChem SID: 162035626; 24865465
• PubChem CID: 12081

CALCULATED PROPERTIES

• 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: 17.622133 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-81 °C(lit.); 77-81°C
• Density: 1.69

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 407593

Packaging
10 g in glass bottle

Toronto Research Chemicals - B680245

4-Bromobenzoic Acid Methyl Ester is halogenated benzoate used as a reagent in organic synthesis. 4-Bromobenzoic Acid Methyl Ester can be used to stimulate microbial dechlorination of PCBs. 4-Bromobenzoic Acid Methyl Ester is also used in the preparation o

REFERENCES

• Wilbur, D.S. et al.: J. Nuclear Med., 30, 216 (1989)
• DeWeerd, K.A. et al.: Environ. Sci. Technol., 33, 2057 (1989)