4-bromothiophene-3-carbonitrile

• ChemBase ID: 87612
• Molecular Formular: C5H2BrNS
• Molecular Mass: 188.04508
• Monoisotopic Mass: 186.90913207
• SMILES: s1cc(c(c1)C#N)Br
• Canonical SMILES: Brc1cscc1C#N
• InChI: InChI=1S/C5H2BrNS/c6-5-3-8-2-4(5)1-7/h2-3H
• InChIKey: RTOSSMAWCKNWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromothiophene-3-carbonitrile
• IUPAC Traditional name: 4-bromothiophene-3-carbonitrile
• Synonyms: 3-Bromo-4-cyanothiophene; 3-Bromothiophene-4-carbonitrile; 4-BROMO-3-CYANOTHIOPHENE; 4-Bromo-3-cyanothiophene; 4-Bromothiophene-3-carbonitrile; 4-溴-3-氰基噻吩; 4-溴噻吩-3-甲腈

Database IDs

• CAS Number: 18895-10-8
• MDL Number: MFCD00847584
• PubChem SID: 162074652
• PubChem CID: 901375

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3785367
• LogD (pH = 7.4): 2.3785367
• Log P: 2.3785367
• Molar Refractivity: 36.5082 cm^3
• Polarizability: 13.822176 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62 °C; 58-62°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H2BrNS

DETAILS

Sigma Aldrich - 731315

Packaging
1 g in glass bottle