methyl 3-hydroxythiophene-2-carboxylate

• ChemBase ID: 42698
• Molecular Formular: C6H6O3S
• Molecular Mass: 158.17504
• Monoisotopic Mass: 158.00376505
• SMILES: c1(c(ccs1)O)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1O
• InChI: InChI=1S/C6H6O3S/c1-9-6(8)5-4(7)2-3-10-5/h2-3,7H,1H3
• InChIKey: SEMVRXMFCHXUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxythiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-hydroxythiophene-2-carboxylate
• Synonyms: Methyl 3-hydroxy-2-thiophenecarboxylate; 3-Hydroxythiophene-2-carboxylic acid methyl ester; Methyl 3-hydroxythiophene-2-carboxylate; 3-Hydroxy-2-(methoxycarbonyl)thiophene; Methyl 3-hydroxythiophene-2-carboxylate; 3-羟基噻吩-2-羧酸甲酯; 3-羟基噻酚-2-羧酸甲酯

Database IDs

• CAS Number: 5118-06-9
• MDL Number: MFCD00055642
• PubChem SID: 24880337; 162047461
• PubChem CID: 581127

CALCULATED PROPERTIES

• Acid pKa: 8.485149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2356076
• LogD (pH = 7.4): 2.2031555
• Log P: 2.236039
• Molar Refractivity: 36.9541 cm^3
• Polarizability: 14.142338 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-43 °C(lit.); 43 - 45°C; 43-48°C; 44-48°C; 48 - 51 °C; 48-51°C
• Boiling Point: 107-109°C/13mm; 107-109°C/13mm
• Flash Point: >100°C; 110 °C; 230 °F
• Hydrophobicity(logP): 0.302

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 95%; 97%
• Empirical Formula (Hill Notation): C6H6O3S

DETAILS

Sigma Aldrich - 566977

Packaging
500 mg in glass bottle