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

• ChemBase ID: 113006
• Molecular Formular: C8H4BrNO2S
• Molecular Mass: 258.09186
• Monoisotopic Mass: 256.91461137
• SMILES: C(=Cc1cc(cs1)Br)(C(=O)O)C#N
• Canonical SMILES: OC(=O)C(=Cc1cc(cs1)Br)C#N
• InChI: InChI=1S/C8H4BrNO2S/c9-6-2-7(13-4-6)1-5(3-10)8(11)12/h1-2,4H,(H,11,12)
• InChIKey: ROULRPKZPPOYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid
• IUPAC Traditional name: 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid
• Synonyms: 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid

Database IDs

• MDL Number: MFCD17392921
• PubChem SID: 162097841
• PubChem CID: 51072049

CALCULATED PROPERTIES

• Acid pKa: 1.4963677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.77425206
• LogD (pH = 7.4): -0.8980582
• Log P: 2.6295788
• Molar Refractivity: 52.6262 cm^3
• Polarizability: 19.630548 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 (dec) °C

Product Information

• Purity: >95%