3,5-dimethyl-1-phenyl-1H-pyrazole

• ChemBase ID: 37533
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: c1(cc(nn1c1ccccc1)C)C
• Canonical SMILES: Cc1nn(c(c1)C)c1ccccc1
• InChI: InChI=1S/C11H12N2/c1-9-8-10(2)13(12-9)11-6-4-3-5-7-11/h3-8H,1-2H3
• InChIKey: ULPMPUPEFBDQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-phenylpyrazole
• Synonyms: 3,5-Dimethyl-1-phenyl-1H-pyrazole; 3,5-Dimethyl-1-phenyl-1H-pyrazole; 3,5-DIMETHYL-1-PHENYLPYRAZOLE; 3,5-二甲基-1-苯基-1H-吡唑

Database IDs

• CAS Number: 1131-16-4
• EC Number: 214-462-8
• MDL Number: MFCD00020728
• Beilstein Number: 132902
• PubChem SID: 161000840
• PubChem CID: 70800

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3886814
• LogD (pH = 7.4): 2.3899791
• Log P: 2.3899958
• Molar Refractivity: 54.1609 cm^3
• Polarizability: 20.974354 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-145°C/12mm
• Flash Point: >110°C(230°F)
• Density: 1.057
• Refractive Index: 1.5420
• Hydrophobicity(logP): 2.734

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 是

Product Information

• Purity: 95%; 97%

DETAILS

MP Biomedicals - 05204348

MP Biomedicals Rare Chemical collection