3-(5-bromothiophen-2-yl)-3-oxopropanenitrile

• ChemBase ID: 271625
• Molecular Formular: C7H4BrNOS
• Molecular Mass: 230.08176
• Monoisotopic Mass: 228.91969675
• SMILES: s1c(ccc1Br)C(=O)CC#N
• Canonical SMILES: Brc1ccc(s1)C(=O)CC#N
• InChI: InChI=1S/C7H4BrNOS/c8-7-2-1-6(11-7)5(10)3-4-9/h1-2H,3H2
• InChIKey: LKOVNZVKMAKROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromothiophen-2-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(5-bromothiophen-2-yl)-3-oxopropanenitrile
• Synonyms: 3-(5-bromothiophen-2-yl)-3-oxopropanenitrile

Database IDs

• CAS Number: 71683-02-8
• MDL Number: MFCD07785836
• PubChem SID: 164327535
• PubChem CID: 11287663

CALCULATED PROPERTIES

• Acid pKa: 7.4808865
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3241901
• LogD (pH = 7.4): 2.0665796
• Log P: 2.3287005
• Molar Refractivity: 45.4568 cm^3
• Polarizability: 17.492395 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.404

Product Information

• Purity: 95%; 97%