methyl thiophene-3-carboxylate

• ChemBase ID: 142289
• Molecular Formular: C6H6O2S
• Molecular Mass: 142.17564
• Monoisotopic Mass: 142.00885043
• SMILES: COC(=O)c1ccsc1
• Canonical SMILES: COC(=O)c1cscc1
• InChI: InChI=1S/C6H6O2S/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3
• InChIKey: ZTRAEMILTFNZSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl thiophene-3-carboxylate
• IUPAC Traditional name: methyl thiophen-3-carboxylate
• Synonyms: methyl thiophene-3-carboxylate; Methyl 3-thiophenecarboxylate; Methyl 3-thiophenecarboxylate; 3-噻吩甲酸甲酯

Database IDs

• CAS Number: 22913-26-4
• MDL Number: MFCD06203810
• PubChem SID: 24883385; 162236519
• PubChem CID: 574151

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7571647
• LogD (pH = 7.4): 1.7571647
• Log P: 1.7571647
• Molar Refractivity: 35.1891 cm^3
• Polarizability: 13.470331 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98 °C/10 mmHg(lit.)
• Flash Point: 170.6 °F; 77 °C
• Density: 1.174 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5380(lit.)
• Hydrophobicity(logP): 1.833

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H6O2S

DETAILS

Sigma Aldrich - 645559

Packaging
1, 5 g in glass bottle