methyl 2,5-dibromobenzoate

• ChemBase ID: 65817
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: c1(ccc(c(c1)C(=O)OC)Br)Br
• Canonical SMILES: COC(=O)c1cc(Br)ccc1Br
• InChI: InChI=1S/C8H6Br2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
• InChIKey: RBCUIRIGTNHLPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dibromobenzoate
• IUPAC Traditional name: methyl 2,5-dibromobenzoate
• Synonyms: Methyl 2,5-dibromobenzoate; Methyl 2,5-dibromobenzoate; 3,5-DIAMINO-2-METHYL BENZOIC ACID; 2,5-Dibromobenzoic acid methyl ester; 2,5-二溴苯甲酸甲酯

Database IDs

• CAS Number: 57381-43-8; 36692-49-6
• MDL Number: MFCD00144757
• PubChem SID: 162031556; 24877924
• PubChem CID: 554523

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.514228
• LogD (pH = 7.4): 3.514228
• Log P: 3.514228
• Molar Refractivity: 53.3289 cm^3
• Polarizability: 20.721584 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51 °C(lit.); 48-51°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%; 99%
• Linear Formula: Br2C6H3CO2CH3

DETAILS

MP Biomedicals - 05221841

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 532894

Packaging
25 g in glass bottle