4-chloro-3-methylpyridine hydrochloride

• ChemBase ID: 10308
• Molecular Formular: C6H7Cl2N
• Molecular Mass: 164.03248
• Monoisotopic Mass: 162.99555459
• SMILES: c1cncc(c1Cl)C.Cl
• Canonical SMILES: Cc1cnccc1Cl.Cl
• InChI: InChI=1S/C6H6ClN.ClH/c1-5-4-8-3-2-6(5)7;/h2-4H,1H3;1H
• InChIKey: WPIUSHWGBZMBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methylpyridine hydrochloride
• IUPAC Traditional name: 4-chloro-3-methylpyridine hydrochloride
• Synonyms: 4-Chloro-3-methylpyridine hydrochloride; 4-Chloro-3-picoline hydrochloride; 4-Chloro-3-methylpyridine hydrochloride; 4-Chloro-3-Methylpyridinehydrochloride; 4-氯-3-皮考啉 盐酸盐; 4-氯-3-甲基吡啶 盐酸盐

Database IDs

• CAS Number: 19524-08-4
• MDL Number: MFCD03092890
• PubChem SID: 160973615; 24882522
• PubChem CID: 16217655

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8368165
• LogD (pH = 7.4): 1.8725594
• Log P: 1.8730395
• Molar Refractivity: 33.7471 cm^3
• Polarizability: 13.063685 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-169 °C(lit.); 166-170°C
• Boiling Point: 76-78°C/2.4mm

Safety Information

• Storage Warning: IRRITANT, CORROSIVE
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• 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: 97%
• Empirical Formula (Hill Notation): C6H6ClN · HCl

DETAILS

Sigma Aldrich - 632872

Packaging
1 g in glass bottle