1-benzyl-3-hydroxypyridin-1-ium chloride

• ChemBase ID: 111658
• Molecular Formular: C12H12ClNO
• Molecular Mass: 221.68278
• Monoisotopic Mass: 221.06074169
• SMILES: [Cl-].Oc1c[n+](Cc2ccccc2)ccc1
• Canonical SMILES: Oc1ccc[n+](c1)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C12H11NO.ClH/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-8,10H,9H2;1H
• InChIKey: ONNZKJRJNUPXSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-hydroxypyridin-1-ium chloride
• IUPAC Traditional name: 1-benzyl-3-hydroxypyridin-1-ium chloride
• Synonyms: N-BENZYL-3-HYDROXYPYRIDINIUM CHLORIDE; 1-Benzyl-3-hydroxypyridinium chloride; 1-BENZYL-3-HYDROXYPYRIDINIUM CHLORIDE; 1-苄基-3-羟基氯化吡啶

Database IDs

• CAS Number: 3323-73-7
• MDL Number: MFCD00011990
• PubChem SID: 162097164
• PubChem CID: 11127855

CALCULATED PROPERTIES

• Acid pKa: 7.4048376
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7721367
• LogD (pH = 7.4): -2.055767
• Log P: -1.7668872
• Molar Refractivity: 56.65 cm^3
• Polarizability: 21.641495 Å^3
• Polar Surface Area: 24.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H14ClNO

DETAILS

MP Biomedicals - 05220271

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B23131

Packaging
1 g in glass bottle