3-bromo-2-chloropyridine

• ChemBase ID: 13675
• Molecular Formular: C5H3BrClN
• Molecular Mass: 192.44102
• Monoisotopic Mass: 190.91373878
• SMILES: c1cnc(c(c1)Br)Cl
• Canonical SMILES: Brc1cccnc1Cl
• InChI: InChI=1S/C5H3BrClN/c6-4-2-1-3-8-5(4)7/h1-3H
• InChIKey: HDYNIWBNWMFBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-chloropyridine
• IUPAC Traditional name: 3-bromo-2-chloropyridine
• Synonyms: 2-Chloro-3-bromopyridine; 3-Bromo-2-chloropyridine; 3-Bromo-2-chloropyridine; 3-溴-2-氯吡啶

Database IDs

• CAS Number: 36953-42-1; 52200-48-3
• EC Number: 000-000-0
• MDL Number: MFCD00234007
• Beilstein Number: 109812
• PubChem SID: 160976982; 24879351
• PubChem CID: 693324

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3485472
• LogD (pH = 7.4): 2.348548
• Log P: 2.348548
• Molar Refractivity: 37.39 cm^3
• Polarizability: 14.348956 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-57°C; 54-57 °C(lit.); 54-57°C
• Boiling Point: 97°C/10mm
• Hydrophobicity(logP): 2.194

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H3BrClN

DETAILS

Sigma Aldrich - 553751

Packaging
5, 25 g in glass bottle