3-methyl-1-phenyl-1H-pyrazole

• ChemBase ID: 107918
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: Cc1nn(cc1)c1ccccc1
• Canonical SMILES: Cc1ccn(n1)c1ccccc1
• InChI: InChI=1S/C10H10N2/c1-9-7-8-12(11-9)10-5-3-2-4-6-10/h2-8H,1H3
• InChIKey: RJXLUGSJEMSDPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 3-methyl-1-phenylpyrazole
• Synonyms: 3-METHYL-1-PHENYLPYRAZOLE; 3-Methyl-1-phenylpyrazole; 3-Methyl-1-phenyl-1H-pyrazole; 3-甲基-1-苯基吡唑

Database IDs

• CAS Number: 1128-54-7
• EC Number: 214-438-7
• MDL Number: MFCD00003123
• Beilstein Number: 117870
• PubChem SID: 24897139; 162094156
• PubChem CID: 70783

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.189992
• LogD (pH = 7.4): 2.190429
• Log P: 2.1904345
• Molar Refractivity: 49.0112 cm^3
• Polarizability: 19.210308 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36 °C(lit.); 35-38°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• 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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H10N2

DETAILS

MP Biomedicals - 05205470

MP Biomedicals Rare Chemical collection