methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate

• ChemBase ID: 81679
• Molecular Formular: C6H4Br2O3S
• Molecular Mass: 315.96716
• Monoisotopic Mass: 313.82478899
• SMILES: s1c(c(c(c1Br)Br)O)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1O)Br)Br
• InChI: InChI=1S/C6H4Br2O3S/c1-11-6(10)4-3(9)2(7)5(8)12-4/h9H,1H3
• InChIKey: BRIPHJFDXWRHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate
• IUPAC Traditional name: methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate
• Synonyms: methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate; 4,5-Dibromo-3-hydroxythiophene-2-carboxylic acid methyl ester; Methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate; 4,5-二溴-3-羟基噻吩-2-羧酸甲酯

Database IDs

• CAS Number: 96232-71-2
• MDL Number: MFCD00052082
• PubChem SID: 162068798
• PubChem CID: 2777613

CALCULATED PROPERTIES

• Acid pKa: 6.4249153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.893277
• LogD (pH = 7.4): 3.0856345
• Log P: 3.9395401
• Molar Refractivity: 51.3596 cm^3
• Polarizability: 20.458973 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128°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: 97%