(2E)-3-(thiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 52547
• Molecular Formular: C7H6O2S
• Molecular Mass: 154.18634
• Monoisotopic Mass: 154.00885043
• SMILES: C(=O)(/C=C/c1cccs1)O
• Canonical SMILES: OC(=O)/C=C/c1cccs1
• InChI: InChI=1S/C7H6O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/b4-3+
• InChIKey: KKMZQOIASVGJQE-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(thiophen-2-yl)prop-2-enoic acid; 3-(thiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(thiophen-2-yl)prop-2-enoic acid; 3-(thiophen-2-yl)prop-2-enoic acid
• Synonyms: Thiophene-2-acrylic acid; 3-(2-Thienyl)acrylic acid, predominantly trans; (2E)-3-(2-thienyl)acrylic acid; 3-(2-Thienyl)acrylic acid; 3-(Thien-2-yl)acrylic acid 98%; 2-Thiopheneacrylic acid; 3-(2-Thienyl)acrylic acid; 3-(Thiophen-2-yl)acrylic acid; 3-Thiophen-2-yl-acrylic acid; 3-(2-噻吩基)丙烯酸, 主体成分为反式; 2-噻吩丙烯酸; 3-(2-噻吩基)丙烯酸

Database IDs

• CAS Number: 15690-25-2; 1124-65-8
• EC Number: 214-402-0
• MDL Number: MFCD00005455
• Beilstein Number: 112053
• PubChem SID: 162057310; 24847968
• PubChem CID: 735981

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.078488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6146796
• LogD (pH = 7.4): -1.0633694
• Log P: 2.0489676
• Molar Refractivity: 39.9498 cm^3
• Polarizability: 14.886071 Å^3
• Polar Surface Area: 37.3 Å^2

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C; 145-147°C; 145-148 °C(lit.); 145-148°C; 145-148°C; 147 - 149 °C
• Hydrophobicity(logP): 1.885

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 95+%; 98%; 98+%
• Empirical Formula (Hill Notation): C7H6O2S

DETAILS

Sigma Aldrich - 130583

Packaging
25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 130583.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.