3-bromo-6-chloropyridine-2-carbonitrile

• ChemBase ID: 90418
• Molecular Formular: C6H2BrClN2
• Molecular Mass: 217.45048
• Monoisotopic Mass: 215.90898775
• SMILES: n1c(c(ccc1Cl)Br)C#N
• Canonical SMILES: N#Cc1nc(Cl)ccc1Br
• InChI: InChI=1S/C6H2BrClN2/c7-4-1-2-6(8)10-5(4)3-9/h1-2H
• InChIKey: LFNVKMWTROKDHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-chloropyridine-2-carbonitrile
• IUPAC Traditional name: 3-bromo-6-chloropyridine-2-carbonitrile
• Synonyms: 3-Bromo-6-chloro-2-cyanopyridine; 3-Bromo-6-chloropicolinonitrile; 3-Bromo-6-chloropyridine-2-carbonitrile 97%; 3-Bromo-6-chloropicolinonitrile; 3-BROMO-6-CHLOROPYRIDINE-2-CARBONITRILE; 3-Bromo-6-chloropyridine-2-carbonitrile; 3-溴-6-氯吡啶-2-甲腈

Database IDs

• CAS Number: 1053659-39-4
• MDL Number: MFCD10000884
• PubChem SID: 162077228
• PubChem CID: 44119667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5904944
• LogD (pH = 7.4): 2.5904944
• Log P: 2.5904944
• Molar Refractivity: 42.7396 cm^3
• Polarizability: 16.219715 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-92 °C; 87-92°C
• Boiling Point: 111-113 °C/0.15 mmHg; 111-113/0.15°C

Safety Information

• Storage Warning: Toxic/Irritant/Corrosive/Light Sensitive/Store under Argon
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H2BrClN2

DETAILS

Sigma Aldrich - 677825

Packaging
1 g in glass bottle