2-(4-bromothiophen-2-yl)acetic acid

• ChemBase ID: 22426
• Molecular Formular: C6H5BrO2S
• Molecular Mass: 221.0717
• Monoisotopic Mass: 219.9193624
• SMILES: c1(cc(sc1)CC(=O)O)Br
• Canonical SMILES: OC(=O)Cc1cc(cs1)Br
• InChI: InChI=1S/C6H5BrO2S/c7-4-1-5(10-3-4)2-6(8)9/h1,3H,2H2,(H,8,9)
• InChIKey: RQLBAXZWESSFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromothiophen-2-yl)acetic acid
• IUPAC Traditional name: (4-bromothiophen-2-yl)acetic acid
• Synonyms: 4-Bromo-2-(carboxymethyl)thiophene; (4-Bromothien-2-yl)acetic acid; 4-Bromothiophene-2-acetic acid; 4-Bromothiophene-2-acetic acid

Database IDs

• CAS Number: 161942-89-8
• MDL Number: MFCD09839310
• PubChem SID: 160985733
• PubChem CID: 21260730

CALCULATED PROPERTIES

• Acid pKa: 3.3374436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1453637
• LogD (pH = 7.4): -1.1252687
• Log P: 2.292628
• Molar Refractivity: 41.8783 cm^3
• Polarizability: 16.291588 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-92 °C; 87-92°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H5BrO2S

DETAILS

Sigma Aldrich - 734772

Packaging
1 g in glass bottle