3-chloropyridine

• ChemBase ID: 90071
• Molecular Formular: C5H4ClN
• Molecular Mass: 113.54496
• Monoisotopic Mass: 113.00322681
• SMILES: n1cc(ccc1)Cl
• Canonical SMILES: Clc1cccnc1
• InChI: InChI=1S/C5H4ClN/c6-5-2-1-3-7-4-5/h1-4H
• InChIKey: PWRBCZZQRRPXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyridine
• IUPAC Traditional name: 3-chloropyridine
• Synonyms: 3-Chloropyridine; 3-Chloropyridine; 3-氯吡啶

Database IDs

• CAS Number: 626-60-8
• EC Number: 210-955-7
• MDL Number: MFCD00006375
• Beilstein Number: 105744
• PubChem SID: 162076926; 24892918
• PubChem CID: 12287

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.357117
• LogD (pH = 7.4): 1.3595865
• Log P: 1.3596181
• Molar Refractivity: 28.7059 cm^3
• Polarizability: 11.315393 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 147-149°C; 147-149°C; 148 °C(lit.)
• Flash Point: 150.8 °F; 53°C; 53°C(127°F); 66 °C
• Density: 1.194 g/mL at 25 °C(lit.); 1.205
• Refractive Index: 1.533; 1.5330; n20/D 1.533(lit.)

Safety Information

• Storage Warning: Flammable/Corrosive/Harmful/Store under Argon
• RTECS: US6125000
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi); Harmful (Xn)
• UN Number: UN2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-22-34; 20/21/22; R:36/37/38
• Safety Statements: 26-36/37/39-45; 36/37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H314-H318-H226-H302
• GHS Precautionary statements: P280; P280-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Grade: ReagentPlus®
• Empirical Formula (Hill Notation): C5H4ClN

DETAILS

MP Biomedicals - 05205641

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C70002

Packaging
25, 50 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

• With n-BuLi and TMEDA at -60 ^o, lithiation occurs predominantly at the 2-position, with some 4-lithiation: Tetrahedron, 39, 2009 (1983). With LDA at -60 ^o, exclusive 4-lithiation occurs: J. Org. Chem., 47, 2633 (1982); Heterocycles, 35, 151 (1993).