3-chloro-2,5-dimethylpyrazine

• ChemBase ID: 89704
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: n1c(c(nc(c1)C)Cl)C
• Canonical SMILES: Cc1cnc(c(n1)Cl)C
• InChI: InChI=1S/C6H7ClN2/c1-4-3-8-5(2)6(7)9-4/h3H,1-2H3
• InChIKey: NNBALVIZMGWZHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,5-dimethylpyrazine
• IUPAC Traditional name: 3-chloro-2,5-dimethylpyrazine
• Synonyms: 3-Chloro-2,5-dimethylpyrazine; 3-Chloro-2,5-dimethyl-1,4-diazine; 3-Chloro-2,5-dimethylpyrazine; 2,5-Dimethyl-3-chloropyrazine; 3-氯-2,5-二甲基吡嗪

Database IDs

• CAS Number: 95-89-6
• EC Number: 202-463-6
• MDL Number: MFCD00006143
• PubChem SID: 24892646; 162076567
• PubChem CID: 66771

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.62485826
• LogD (pH = 7.4): 0.6248631
• Log P: 0.62486315
• Molar Refractivity: 36.7933 cm^3
• Polarizability: 14.0322275 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 64°C
• Boiling Point: 66-69 °C/9 mmHg(lit.); 66-69°C/9mm
• Flash Point: 181.4 °F; 83 °C; 83°C
• Density: 1.181; 1.181 g/mL at 25 °C(lit.)
• Refractive Index: 1.527; n20/D 1.527(lit.)
• Hydrophobicity(logP): 1.437

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H7ClN2

DETAILS

Sigma Aldrich - C38400

Packaging
25 g in glass bottle