3-chloro-4-methylpyridine

• ChemBase ID: 13770
• Molecular Formular: C6H6ClN
• Molecular Mass: 127.57154
• Monoisotopic Mass: 127.01887688
• SMILES: c1cncc(c1C)Cl
• Canonical SMILES: Cc1ccncc1Cl
• InChI: InChI=1S/C6H6ClN/c1-5-2-3-8-4-6(5)7/h2-4H,1H3
• InChIKey: VLNXNJMHLZFECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methylpyridine
• IUPAC Traditional name: 3-chloro-4-methylpyridine
• Synonyms: 3-Chloro-4-methylpyridine; 3-Chloro-4-methylpyridine; 3-氯-4-甲基吡啶

Database IDs

• CAS Number: 72093-04-0
• MDL Number: MFCD04114245
• PubChem SID: 24885555; 160977077
• PubChem CID: 2762925

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.852753
• LogD (pH = 7.4): 1.8727766
• Log P: 1.8730395
• Molar Refractivity: 33.7471 cm^3
• Polarizability: 13.074615 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 150.8 °F; 66 °C
• Density: 1.159 g/mL at 25 °C
• Refractive Index: n20/D 1.5310
• Hydrophobicity(logP): 1.941

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6ClN

DETAILS

Sigma Aldrich - 680281

Packaging
5, 25 g in glass bottle