3-bromothiophene-2-carbonitrile

• ChemBase ID: 78289
• Molecular Formular: C5H2BrNS
• Molecular Mass: 188.04508
• Monoisotopic Mass: 186.90913207
• SMILES: s1c(c(cc1)Br)C#N
• Canonical SMILES: N#Cc1sccc1Br
• InChI: InChI=1S/C5H2BrNS/c6-4-1-2-8-5(4)3-7/h1-2H
• InChIKey: RNIRKEQGYHHNSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromothiophene-2-carbonitrile
• IUPAC Traditional name: 3-bromothiophene-2-carbonitrile
• Synonyms: 3-Bromothiophene-2-carbonitrile; 3-Bromo-2-cyanothiophene; 3-Bromothiophene-2-carbonitrile; 3-溴噻吩-2-腈

Database IDs

• CAS Number: 18791-98-5
• MDL Number: MFCD00068173
• Beilstein Number: 1363930
• PubChem SID: 162043064
• PubChem CID: 2740088

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: 13.830814 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-48°C; 46-51°C

Safety Information

• Storage Warning: Toxic/Stench/Keep Cold
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%