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

• ChemBase ID: 53639
• Molecular Formular: C8H4BrNO2S
• Molecular Mass: 258.09186
• Monoisotopic Mass: 256.91461137
• SMILES: C(=C\c1cc(cs1)Br)(\C(=O)O)/C#N
• Canonical SMILES: OC(=O)/C(=C\c1cc(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)/b5-1-
• InChIKey: ROULRPKZPPOYSM-KTAJNNJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid
• IUPAC Traditional name: (2Z)-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: 162058402
• PubChem CID: 51000243

CALCULATED PROPERTIES

• Acid pKa: 1.5532677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75924397
• LogD (pH = 7.4): -0.8978026
• 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°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%