methyl 3-(thiophen-2-yl)prop-2-enoate

• ChemBase ID: 82699
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: s1c(ccc1)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1cccs1
• InChI: InChI=1S/C8H8O2S/c1-10-8(9)5-4-7-3-2-6-11-7/h2-6H,1H3
• InChIKey: HKVOGMDMMCLQFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(thiophen-2-yl)prop-2-enoate; methyl (2E)-3-(thiophen-2-yl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(thiophen-2-yl)prop-2-enoate; methyl (2E)-3-(thiophen-2-yl)prop-2-enoate
• Synonyms: methyl 3-(2-thienyl)acrylate; 2-Thiopheneacrylic Acid Methyl Ester; 3-(Thiophene-2-yl)acrylic Acid Methyl Ester; Methyl 3-[2-Thienyl)propenoate; 3-(2-Thienyl)acrylic acid methyl ester; Methyl 3-(thien-2-yl)acrylate; 3-(噻吩-2基)丙烯酸甲酯

Database IDs

• CAS Number: 20883-96-9
• MDL Number: MFCD00173772
• PubChem SID: 162069818
• PubChem CID: 5709013

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.428195
• LogD (pH = 7.4): 2.428195
• Log P: 2.428195
• Molar Refractivity: 44.7189 cm^3
• Polarizability: 16.960512 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 48-49°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%