3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazole

• ChemBase ID: 298445
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: Cc1cc(n(n1)CC=C)C
• Canonical SMILES: Cc1cc(nn1CC=C)C
• InChI: InChI=1S/C8H12N2/c1-4-5-10-8(3)6-7(2)9-10/h4,6H,1,5H2,2-3H3
• InChIKey: NXAGTQRRYZTDKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-(prop-2-en-1-yl)pyrazole
• Synonyms: 1-Allyl-3,5-dimethyl-1H-pyrazole; 1-烯丙基-3,5-二甲基-1H-吡唑

Database IDs

• CAS Number: 13369-74-9
• MDL Number: MFCD00034407
• PubChem SID: 180683976
• PubChem CID: 25930

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.460483
• LogD (pH = 7.4): 1.4632518
• Log P: 1.4632872
• Molar Refractivity: 53.8653 cm^3
• Polarizability: 15.946232 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 192°C
• Flash Point: 80°C(176°F)
• Density: 0.94
• Refractive Index: 1.487

Safety Information

• RTECS: UQ4975000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%