1-(pyrazin-2-yl)ethan-1-one

• ChemBase ID: 7795
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: C(=O)(C)c1cnccn1
• Canonical SMILES: CC(=O)c1cnccn1
• InChI: InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
• InChIKey: DBZAKQWXICEWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrazin-2-yl)ethan-1-one
• IUPAC Traditional name: acetylpyrazine
• Synonyms: 1-(pyrazin-2-yl)ethan-1-one; Acetylpyrazine; 1-(Pyrazin-2-yl)ethan-1-one; 2-Acetylpyrazine; 1-pyrazin-2-ylethanone; 1-pyrazin-2-ylethan-1-one; Acetylpyrazine; Acetylpyrazine; 2-Acetylpyrazine; Methyl 2-pyrazinyl ketone; 乙酰基吡嗪; 乙酰基吡嗪; 2-乙酰基吡嗪

Database IDs

• CAS Number: 22047-25-2
• EC Number: 244-753-5
• MDL Number: MFCD00006134
• Beilstein Number: 109630
• PubChem SID: 160971102; 24855159; 24901475
• PubChem CID: 30914
• FEMA ID: 3126
• Council of Europe Number: 2286
• Flavis Number: 14.032

CALCULATED PROPERTIES

• Acid pKa: 14.432861
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.51860166
• LogD (pH = 7.4): -0.51860124
• Log P: -0.5186012
• Molar Refractivity: 31.775 cm^3
• Polarizability: 12.292756 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78 °C; 75-78°C; 76-78 °C(lit.); 76-78°C; 78 - 80°C
• Boiling Point: 78-79°C/8mm; 78-79°C/8mm
• Partition Coefficient: -0.54947
• Hydrophobicity(logP): -0.075
• Organoleptic: chocolate; nutty; vegetable

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC

Product Information

• Purity: ≥99%; 95%; 95+%; 97%; 98%; 99%; TECH
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C6H6N2O

DETAILS

Sigma Aldrich - W312606

Packaging
1 kg in poly bottle
1 sample in glass bottle
100, 250 g in poly bottle
5 kg in poly drum

Sigma Aldrich - 251801

Packaging
1, 5 g in glass bottle
250 mg in glass bottle