methyl 3,5-dibromo-4,6-dihydroxy-2-methylbenzoate

• ChemBase ID: 302270
• Molecular Formular: C9H8Br2O4
• Molecular Mass: 339.96542
• Monoisotopic Mass: 337.87893274
• SMILES: Cc1c(c(c(c(c1Br)O)Br)O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)c(Br)c(c(c1O)Br)O
• InChI: InChI=1S/C9H8Br2O4/c1-3-4(9(14)15-2)7(12)6(11)8(13)5(3)10/h12-13H,1-2H3
• InChIKey: OKALYLLBFOYLQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dibromo-4,6-dihydroxy-2-methylbenzoate
• IUPAC Traditional name: methyl 3,5-dibromo-4,6-dihydroxy-2-methylbenzoate
• Synonyms: 3,5-Dibromo-2,4-dihydroxy-6-methylbenzoic acid methyl ester; Methyl 3,5-dibromo-2,4-dihydroxy-6-methylbenzoate; 3,5-二溴-2,4-二羟基-6-甲基苯甲酸甲酯

Database IDs

• CAS Number: 715-33-3
• MDL Number: MFCD00082715
• Beilstein Number: 2116569

CALCULATED PROPERTIES

• Acid pKa: 6.133902
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9806614
• LogD (pH = 7.4): 2.8335044
• Log P: 4.070519
• Molar Refractivity: 62.3319 cm^3
• Polarizability: 23.905972 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 99%