4-bromo-1-benzothiophene-2-carbonitrile

• ChemBase ID: 58881
• Molecular Formular: C9H4BrNS
• Molecular Mass: 238.10376
• Monoisotopic Mass: 236.92478213
• SMILES: c12c(sc(c1)C#N)cccc2Br
• Canonical SMILES: N#Cc1sc2c(c1)c(Br)ccc2
• InChI: InChI=1S/C9H4BrNS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4H
• InChIKey: HPAHLXFGKIUPEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-benzothiophene-2-carbonitrile
• IUPAC Traditional name: 4-bromo-1-benzothiophene-2-carbonitrile
• Synonyms: 4-Bromo-1-benzothiophene-2-carbonitrile; 4-Bromo-1-benzothiophene-2-carbonitrile; 4-Bromo-2-cyano-1-benzothiophene; 4-Bromobenzo[b]thiophene-2-carbonitrile

Database IDs

• MDL Number: MFCD19381765
• PubChem SID: 162063644
• PubChem CID: 56773829

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6065588
• LogD (pH = 7.4): 3.6065588
• Log P: 3.6065588
• Molar Refractivity: 52.5266 cm^3
• Polarizability: 21.081882 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 122 °C; 121-122°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%