2-chloro-3-methylpyridine

• ChemBase ID: 16324
• Molecular Formular: C6H6ClN
• Molecular Mass: 127.57154
• Monoisotopic Mass: 127.01887688
• SMILES: c1cnc(c(c1)C)Cl
• Canonical SMILES: Cc1cccnc1Cl
• InChI: InChI=1S/C6H6ClN/c1-5-3-2-4-8-6(5)7/h2-4H,1H3
• InChIKey: RKVUCIFREKHYTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methylpyridine
• IUPAC Traditional name: 2-chloro-3-methylpyridine
• Synonyms: 2-Chloro 3-methylpyridine; 2-Chloro-3-methylpyridine; 2-Chloro-3-methylpyridine; 2-Chloro-3-picoline; 2-氯-3-甲基吡啶

Database IDs

• CAS Number: 18368-76-8
• EC Number: 242-242-1
• MDL Number: MFCD00234177
• Beilstein Number: 107895
• PubChem SID: 160979631; 24874055
• PubChem CID: 87603

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0931575
• LogD (pH = 7.4): 2.093216
• Log P: 2.0932167
• Molar Refractivity: 34.8084 cm^3
• Polarizability: 13.122325 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 192-193 °C/751 mmHg(lit.); 192-193°C; 192-193°C
• Flash Point: 174.2 °F; 79 °C; 79°C; 79°C(174°F)
• Density: 1.17; 1.17 g/mL at 25 °C(lit.); 1.170
• Refractive Index: 1.533; 1.5330; n20/D 1.533(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 518948

Packaging
5, 25 mL in glass bottle