4-bromothiophene-2-carbonitrile

• ChemBase ID: 22246
• Molecular Formular: C5H2BrNS
• Molecular Mass: 188.04508
• Monoisotopic Mass: 186.90913207
• SMILES: c1(cc(cs1)Br)C#N
• Canonical SMILES: Brc1cc(sc1)C#N
• InChI: InChI=1S/C5H2BrNS/c6-4-1-5(2-7)8-3-4/h1,3H
• InChIKey: DJYVXBJLHPKUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromothiophene-2-carbonitrile
• IUPAC Traditional name: 4-bromothiophene-2-carbonitrile
• Synonyms: 4-Bromothiophene-2-carbonitrile; 4-Bromo-2-cyanothiophene; 4-Bromothiophene-2-carbonitrile 98%

Database IDs

• CAS Number: 18791-99-6
• MDL Number: MFCD00114951
• PubChem SID: 160985553
• PubChem CID: 14292355

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.510976
• LogD (pH = 7.4): 2.510976
• Log P: 2.510976
• Molar Refractivity: 36.2923 cm^3
• Polarizability: 13.827598 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.196

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%