2-chloro-5-methylpyridine

• ChemBase ID: 70901
• Molecular Formular: C6H6ClN
• Molecular Mass: 127.57154
• Monoisotopic Mass: 127.01887688
• SMILES: c1(ccc(cn1)C)Cl
• Canonical SMILES: Clc1ccc(cn1)C
• InChI: InChI=1S/C6H6ClN/c1-5-2-3-6(7)8-4-5/h2-4H,1H3
• InChIKey: VXLYOURCUVQYLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methylpyridine
• IUPAC Traditional name: 2-chloro-5-methylpyridine
• Synonyms: 2-Chloro-5-methylpyridine; 2-Chloro-5-methylpyridine; 2-Chloro-5-picoline; 2-氯-5-甲基吡啶

Database IDs

• CAS Number: 18368-64-4
• EC Number: 418-050-0
• MDL Number: MFCD00792460
• PubChem SID: 24872966; 162036609
• PubChem CID: 581393

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0931697
• LogD (pH = 7.4): 2.093216
• Log P: 2.0932167
• Molar Refractivity: 34.8084 cm^3
• Polarizability: 13.119637 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97 °C/30 mmHg(lit.)
• Density: 1.169 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.53(lit.)

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: US6740000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 21/22-38-52/53
• Safety Statements: 23-25-36/37-61
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H412
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6ClN

DETAILS

Sigma Aldrich - 495328

Packaging
5, 25 mL in glass bottle