methyl 3,5-dibromo-2-hydroxybenzoate

• ChemBase ID: 59366
• Molecular Formular: C8H6Br2O3
• Molecular Mass: 309.93944
• Monoisotopic Mass: 307.86836805
• SMILES: c1(cc(c(c(c1)C(=O)OC)O)Br)Br
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1O)Br
• InChI: InChI=1S/C8H6Br2O3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3
• InChIKey: KISQISIKTRRMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dibromo-2-hydroxybenzoate
• IUPAC Traditional name: methyl 3,5-dibromo-2-hydroxybenzoate
• Synonyms: 3,5-Dibromo-2-hydroxybenzoic acid methyl ester; Methyl 3,5-dibromosalicylate; Methyl 3,5-dibromo-2-hydroxybenzoate; Methyl 3,5-dibromo-2-hydroxybenzoate; 3,5-二溴-2-羟基苯甲酸甲酯

Database IDs

• CAS Number: 21702-79-4
• MDL Number: MFCD00017534
• PubChem SID: 162064129
• PubChem CID: 624217

CALCULATED PROPERTIES

• Acid pKa: 7.952151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8591459
• LogD (pH = 7.4): 3.7544003
• Log P: 3.8606627
• Molar Refractivity: 55.3098 cm^3
• Polarizability: 21.456339 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C; 150-152°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: 98%