3,4,5-tribromopyridine

• ChemBase ID: 88756
• Molecular Formular: C5H2Br3N
• Molecular Mass: 315.78808
• Monoisotopic Mass: 312.77373507
• SMILES: n1cc(c(c(c1)Br)Br)Br
• Canonical SMILES: Brc1c(Br)cncc1Br
• InChI: InChI=1S/C5H2Br3N/c6-3-1-9-2-4(7)5(3)8/h1-2H
• InChIKey: CWYVUHWKGWQPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-tribromopyridine
• IUPAC Traditional name: 3,4,5-tribromopyridine
• Synonyms: 3,4,5-Tribromopyridine; 3,4,5-Tribromopyridine; 3,4,5-三溴吡啶

Database IDs

• CAS Number: 2457-48-9
• MDL Number: MFCD01646053
• PubChem SID: 162075665
• PubChem CID: 541462

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0618258
• LogD (pH = 7.4): 3.0618312
• Log P: 3.0618312
• Molar Refractivity: 46.7695 cm^3
• Polarizability: 18.671707 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-109 °C; 105-109°C; 105-109°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Toxic (T); X
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22-36/37/38; 23/24/25-36/37/38
• Safety Statements: 26-36/37; 26-39-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335; H301-H311-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H2Br3N

DETAILS

Sigma Aldrich - 714674

Packaging
250 mg in glass bottle