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

• ChemBase ID: 91098
• Molecular Formular: C7H6O2S
• Molecular Mass: 154.18634
• Monoisotopic Mass: 154.00885043
• SMILES: s1ccc(c1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cscc1
• InChI: InChI=1S/C7H6O2S/c8-7(9)2-1-6-3-4-10-5-6/h1-5H,(H,8,9)
• InChIKey: VYRYYUKILKRGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-3-yl)prop-2-enoic acid; (2E)-3-(thiophen-3-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(thiophen-3-yl)prop-2-enoic acid; (2E)-3-(thiophen-3-yl)prop-2-enoic acid
• Synonyms: 3-(Thien-3-yl)prop-2-enoic acid; 3-(Thien-3-yl)acrylic acid 97%; 3-(3-thienyl)acrylic acid; trans-3-Thiopheneacrylic acid; trans-3-(3-Thienyl)acrylic acid; Thiophene-3-acrylic acid; 3-thien-3-ylacrylic acid; 反-3-噻吩丙烯酸; 反-3-(3-噻吩基)丙烯酸; 反式-3-(3-噻吩基)丙烯酸

Database IDs

• CAS Number: 102696-71-9; 1195-52-4
• EC Number: 214-800-4
• MDL Number: MFCD00014535
• Beilstein Number: 112245
• PubChem SID: 162077802; 24870453
• PubChem CID: 735793

CALCULATED PROPERTIES

• Acid pKa: 4.0760503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47991005
• LogD (pH = 7.4): -1.1973113
• Log P: 1.9165282
• Molar Refractivity: 40.1657 cm^3
• Polarizability: 14.882319 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 149-151°C; 150-154°C; 152-154 °C(lit.)
• Hydrophobicity(logP): 1.885

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 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%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6O2S

DETAILS

Sigma Aldrich - 467987

Packaging
5 g in glass bottle