methyl 4-bromo-3-hydroxythiophene-2-carboxylate

• ChemBase ID: 81677
• Molecular Formular: C6H5BrO3S
• Molecular Mass: 237.0711
• Monoisotopic Mass: 235.91427702
• SMILES: s1c(c(c(c1)Br)O)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1O)Br
• InChI: InChI=1S/C6H5BrO3S/c1-10-6(9)5-4(8)3(7)2-11-5/h2,8H,1H3
• InChIKey: UFTXASQYKJFRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-hydroxythiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-bromo-3-hydroxythiophene-2-carboxylate
• Synonyms: 4-Bromo-3-hydroxythiophene-2-carboxylic acid methyl ester; Methyl 4-bromo-3-hydroxythiophene-2-carboxylate; methyl 4-bromo-3-hydroxythiophene-2-carboxylate; 4-溴-3-羟基噻吩-2-羧酸甲酯

Database IDs

• CAS Number: 95201-93-7
• MDL Number: MFCD00052081
• PubChem SID: 162068796
• PubChem CID: 2777611

CALCULATED PROPERTIES

• Acid pKa: 7.1474404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9955664
• LogD (pH = 7.4): 2.5934942
• Log P: 3.0047915
• Molar Refractivity: 44.5769 cm^3
• Polarizability: 17.22986 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-80°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%