methyl 3,5-dibromobenzoate

• ChemBase ID: 69599
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: C(=O)(c1cc(cc(c1)Br)Br)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1)Br
• InChI: InChI=1S/C8H6Br2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
• InChIKey: GSMAWUZTAIOCPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dibromobenzoate
• IUPAC Traditional name: methyl 3,5-dibromobenzoate
• Synonyms: 3,5-Dibromobenzoic acid methyl ester; Methyl 3,5-dibromobenzoate; Methyl 3,5-dibromobenzoate; 1,3-Dibromo-5-(methoxycarbonyl)benzene; 3,5-二溴苯甲酸甲酯

Database IDs

• CAS Number: 51329-15-8
• EC Number: 000-000-0
• MDL Number: MFCD00082648
• Beilstein Number: 2255855
• PubChem SID: 162035325
• PubChem CID: 621923

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: 20.719124 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-64°C; 61-64°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%