5-bromopyridine-3-carbonitrile

• ChemBase ID: 18451
• Molecular Formular: C6H3BrN2
• Molecular Mass: 183.00542
• Monoisotopic Mass: 181.94796011
• SMILES: c1c(cc(cn1)C#N)Br
• Canonical SMILES: Brc1cc(cnc1)C#N
• InChI: InChI=1S/C6H3BrN2/c7-6-1-5(2-8)3-9-4-6/h1,3-4H
• InChIKey: FTFFHWWIPOQCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromopyridine-3-carbonitrile
• Synonyms: 3-Bromo-5-cyanopyridine; 5-bromonicotinonitrile; 5-Bromo-3-cyanopyridine; 5-Bromonicotinonitrile; 5-Bromo-3-pyridinecarbonitrile; 3-Cyano-5-bromopyridine; 5-Bromo-3-cyanopyridine; 5-Bromopyridine-3-carbonitrile; 3-Bromo-5-cyanopyridine 97%; 5-Bromo-3-cyanopyridine; 5-bromopyridine-3-carbonitrile; 5-溴-3-氰基吡啶

Database IDs

• CAS Number: 35590-37-5
• MDL Number: MFCD00174363
• PubChem SID: 160981758; 24880731
• PubChem CID: 736793

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3804215
• LogD (pH = 7.4): 1.3804222
• Log P: 1.3804222
• Molar Refractivity: 37.2455 cm^3
• Polarizability: 14.160898 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 103-105°C; 103-106°C; 103-107 °C(lit.); 103-107°C; 99 - 101°C
• Hydrophobicity(logP): 1.165

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3BrN2

DETAILS

Sigma Aldrich - 574422

Packaging
1 g in glass bottle