5-bromothiophene-2-carbonitrile

• ChemBase ID: 68665
• Molecular Formular: C5H2BrNS
• Molecular Mass: 188.04508
• Monoisotopic Mass: 186.90913207
• SMILES: c1(ccc(s1)Br)C#N
• Canonical SMILES: Brc1ccc(s1)C#N
• InChI: InChI=1S/C5H2BrNS/c6-5-2-1-4(3-7)8-5/h1-2H
• InChIKey: YVVHCBNJWHPMCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromothiophene-2-carbonitrile
• IUPAC Traditional name: 5-bromothiophene-2-carbonitrile
• Synonyms: 5-Bromothiophene-2-carbonitrile; 5-Bromothiophene-2-carbonitrile; 5-溴噻吩-2-甲腈

Database IDs

• CAS Number: 676501-85-2; 2160-62-5
• MDL Number: MFCD04974080
• PubChem SID: 24880732; 162034395
• PubChem CID: 3595059

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.676972
• LogD (pH = 7.4): 2.676972
• Log P: 2.676972
• Molar Refractivity: 35.4522 cm^3
• Polarizability: 13.858055 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.694 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6190(lit.)
• Hydrophobicity(logP): 2.196

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H2BrNS

DETAILS

Sigma Aldrich - 574430

Packaging
1 g in glass bottle