2-chloropyridin-1-ium-1-olate hydrochloride

• ChemBase ID: 149421
• Molecular Formular: C5H5Cl2NO
• Molecular Mass: 166.0053
• Monoisotopic Mass: 164.97481915
• SMILES: c1cc[n+](c(c1)Cl)[O-].Cl
• Canonical SMILES: Clc1cccc[n+]1[O-].Cl
• InChI: InChI=1S/C5H4ClNO.ClH/c6-5-3-1-2-4-7(5)8;/h1-4H;1H
• InChIKey: GRZNODNSNCXOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridin-1-ium-1-olate hydrochloride
• IUPAC Traditional name: 2-chloropyridin-1-ium-1-olate hydrochloride
• Synonyms: 2-Chloropyridine N-oxide hydrochloride; 2-氯吡啶 N-氧化物 盐酸盐; 2-氯吡啶 N-氧化物盐酸盐

Database IDs

• CAS Number: 20295-64-1
• EC Number: 243-712-9
• MDL Number: MFCD00007913; MFCD00012805
• PubChem SID: 24851229; 162243586
• PubChem CID: 88478

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.33205697
• LogD (pH = 7.4): 0.33205873
• Log P: 0.33205876
• Molar Refractivity: 32.0193 cm^3
• Polarizability: 11.895066 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142°C; 140-142 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H4ClNO · HCl

DETAILS

Sigma Aldrich - 186570

Packaging
5, 25 g in glass bottle