3-(chloromethyl)pyridine hydrochloride

• ChemBase ID: 11777
• Molecular Formular: C6H7Cl2N
• Molecular Mass: 164.03248
• Monoisotopic Mass: 162.99555459
• SMILES: Cl.c1cncc(c1)CCl
• Canonical SMILES: ClCc1cccnc1.Cl
• InChI: InChI=1S/C6H6ClN.ClH/c7-4-6-2-1-3-8-5-6;/h1-3,5H,4H2;1H
• InChIKey: UZGLOGCJCWBBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)pyridine hydrochloride
• IUPAC Traditional name: 3-(chloromethyl)pyridine hydrochloride
• Synonyms: 3-(Chloromethyl)pyridine hydrochloride; 3-(Chloromethyl)pyridine hydrochloride; 3-Picolyl chloride hydrochloride; 3-(Chloromethyl)pyridine hydrochloride 97%; 3-吡啶甲基氯 盐酸盐; 3-(氯甲基)吡啶 盐酸盐; 3-(氯甲基)吡啶 盐酸

Database IDs

• CAS Number: 6959-48-4
• EC Number: 230-150-4
• MDL Number: MFCD00012818
• Beilstein Number: 3689156
• PubChem SID: 24898530; 160975084; 24855226
• PubChem CID: 23394

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2702651
• LogD (pH = 7.4): 1.3418015
• Log P: 1.3428155
• Molar Refractivity: 33.768 cm^3
• Polarizability: 13.08568 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-142°C; 137-143 °C(lit.); 137-143°C; 141-144°C

Safety Information

• Storage Warning: Harmful/Corrosive/Irritant/Hygroscopic/Store under Argon; Hygroscopic; HYGROSCOPIC, CORROSIVE
• RTECS: US7000000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 21/22-34-40-43-68; 22-34
• Safety Statements: 24-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H317-H314-H318-H341-H351; H302-H314
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: ≥95% (AT); 96%; 97%; 98%
• Grade: purum
• Salt Data: HCl
• Empirical Formula (Hill Notation): C6H6ClN · HCl

DETAILS

Sigma Aldrich - P43602

Packaging
5, 25 g in glass bottle

REFERENCES

• The free base can be lithiated at the methylene group by treatment with LDA in THF at -78^o. The resulting (3-pyridinylchloromethyl)lithium can be trapped by reaction with various electrophiles at low temperatures: J. Org. Chem., 61, 4148 (1996).