3-(4-bromothiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 78932
• Molecular Formular: C7H5BrO2S
• Molecular Mass: 233.0824
• Monoisotopic Mass: 231.9193624
• SMILES: s1c(cc(c1)Br)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cc(cs1)Br
• InChI: InChI=1S/C7H5BrO2S/c8-5-3-6(11-4-5)1-2-7(9)10/h1-4H,(H,9,10)
• InChIKey: VHKFUECAKTYKCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromothiophen-2-yl)prop-2-enoic acid; (2E)-3-(4-bromothiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(4-bromothiophen-2-yl)prop-2-enoic acid; (2E)-3-(4-bromothiophen-2-yl)prop-2-enoic acid
• Synonyms: 3-(4-bromo-2-thienyl)acrylic acid; trans-3-(4-Bromothiophen-2-yl)acrylic acid; 3-(4-bromothiophen-2-yl)prop-2-enoic acid

Database IDs

• CAS Number: 144558-44-1; 103686-16-4
• MDL Number: MFCD00051662
• PubChem SID: 162043695
• PubChem CID: 5708462

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.1292639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47427282
• LogD (pH = 7.4): -0.63935924
• Log P: 2.8177202
• Molar Refractivity: 47.5726 cm^3
• Polarizability: 17.884808 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 168-173 °C; 169 - 171°C
• Hydrophobicity(logP): 2.79

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%; 97%; TECH
• Empirical Formula (Hill Notation): C7H5BrO2S

DETAILS

Sigma Aldrich - 728667

Packaging
1 g in glass bottle