5-bromopyridine-3-carbonyl chloride

• ChemBase ID: 83982
• Molecular Formular: C6H3BrClNO
• Molecular Mass: 220.45112
• Monoisotopic Mass: 218.9086534
• SMILES: n1cc(cc(c1)Br)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc(Br)cnc1
• InChI: InChI=1S/C6H3BrClNO/c7-5-1-4(6(8)10)2-9-3-5/h1-3H
• InChIKey: FMDREJRIXNEGEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-3-carbonyl chloride
• IUPAC Traditional name: 5-bromopyridine-3-carbonyl chloride
• Synonyms: 5-Bromopyridine-3-carbonyl chloride; 5-Bromonicotinoyl chloride; 5-Bromonicotinoyl chloride; 5-溴烟酰氯

Database IDs

• CAS Number: 39620-02-5
• MDL Number: MFCD00173853
• Beilstein Number: 115810
• PubChem SID: 162071098
• PubChem CID: 2781223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7151661
• LogD (pH = 7.4): 1.7152376
• Log P: 1.7152386
• Molar Refractivity: 42.6386 cm^3
• Polarizability: 16.243618 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74°C; 75-76°C

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%