1-phenyl-1H-pyrazole

• ChemBase ID: 53554
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: n1(nccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H
• InChIKey: WITMXBRCQWOZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrazole
• IUPAC Traditional name: 1-phenyl-1H-pyrazole
• Synonyms: 1-Phenyl-1H-pyrazole; N-phenylpyrazole; 1-PHENYLPYRAZOLE; 1-Phenylpyrazole; 1-Phenyl-1H-pyrazole; 1-苯基吡唑; 1-苯基-1H-吡唑

Database IDs

• CAS Number: 1126-00-7
• EC Number: 214-415-1
• MDL Number: MFCD00003112
• Beilstein Number: 2594
• PubChem SID: 162058317; 24856799
• PubChem CID: 70769

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0590072
• LogD (pH = 7.4): 2.0590637
• Log P: 2.0590644
• Molar Refractivity: 44.4197 cm^3
• Polarizability: 17.447495 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141-142 °C/30 mmHg(lit.); 141-142°C/30mm
• Flash Point: 109°C(228°F); 113 °C; 235.4 °F
• Density: 1.090; 1.091 g/mL at 25 °C(lit.)
• Refractive Index: 1.5960; n20/D 1.596(lit.)
• Hydrophobicity(logP): 2.196

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H8N2

DETAILS

MP Biomedicals - 05216650

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 278289

Packaging
5 g in glass bottle