4-bromopyridine-3-carbonitrile

• ChemBase ID: 66747
• Molecular Formular: C6H3BrN2
• Molecular Mass: 183.00542
• Monoisotopic Mass: 181.94796011
• SMILES: c1c(c(ccn1)Br)C#N
• Canonical SMILES: N#Cc1cnccc1Br
• InChI: InChI=1S/C6H3BrN2/c7-6-1-2-9-4-5(6)3-8/h1-2,4H
• InChIKey: DMQBJRMKGVMOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyridine-3-carbonitrile
• IUPAC Traditional name: 4-bromopyridine-3-carbonitrile
• Synonyms: 4-Bromopyridine-3-nitrile; 4-Bromo-3-cyanopyridine; 4-Bromonicotinonitrile; 4-Bromopyridine-3-carbonitrile; 4-Bromo-3-cyanopyridine; 4-Bromopyridine-3-carbonitrile; 4-Bromo-3-cyanopyridine; 4-Bromonicotinonitrile; 4-溴-3-氰基 吡啶

Database IDs

• CAS Number: 154237-70-4
• MDL Number: MFCD08686971
• PubChem SID: 162032483
• PubChem CID: 22329522

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3804194
• LogD (pH = 7.4): 1.3804221
• Log P: 1.3804222
• Molar Refractivity: 37.2455 cm^3
• Polarizability: 14.160658 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-123 °C; 118-123°C; 120-122°C

Safety Information

• Storage Warning: Air & Light Sensitive; IRRITANT; Toxic/Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Toxic (T); X
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 25-37/38-41
• Safety Statements: 26-36/37; 26-39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P280H-P305+P351+P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C6H3BrN2

DETAILS

Sigma Aldrich - 735590

Packaging
500 mg in glass bottle