1-methyl-1H-pyrazole

• ChemBase ID: 33676
• Molecular Formular: C4H6N2
• Molecular Mass: 82.10384
• Monoisotopic Mass: 82.0530982
• SMILES: n1n(ccc1)C
• Canonical SMILES: Cn1cccn1
• InChI: InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3
• InChIKey: UQFQONCQIQEYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole
• IUPAC Traditional name: 1-methyl-1H-pyrazole
• Synonyms: 1-Methylpyrazole; N-Methylpyrazole; 1-Methyl-1H-pyrazole; 1-Methylpyrazole; 1-Methyl-1H-pyrazole; 1-甲基吡唑; 1-甲基-1H-吡唑

Database IDs

• CAS Number: 930-36-9
• EC Number: 000-000-0
• MDL Number: MFCD00144943
• Beilstein Number: 105207; 3933212
• PubChem SID: 24889488; 160996983
• PubChem CID: 70255

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.4009595
• LogD (pH = 7.4): 0.40110403
• Log P: 0.40110588
• Molar Refractivity: 34.9614 cm^3
• Polarizability: 8.894834 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127°C
• Flash Point: 35°C(95°F); 36 °C; 96.8 °F
• Density: 0.988; 0.988 g/mL at 20 °C(lit.)
• Refractive Index: 1.4760; n20/D 1.477
• Hydrophobicity(logP): 0.257

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥99.0% (GC); 95%; 97+%; 98%; 99%
• Impurities: ≤0.5% water
• Quality Level: PREMIUM
• Empirical Formula (Hill Notation): C4H6N2

DETAILS

Sigma Aldrich - 91493

Packaging
10 g in glass bottle