5-chloro-1,3-dimethyl-4-nitro-1H-pyrazole

• ChemBase ID: 81171
• Molecular Formular: C5H6ClN3O2
• Molecular Mass: 175.57304
• Monoisotopic Mass: 175.01485413
• SMILES: n1c(C)c(c(n1C)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C5H6ClN3O2/c1-3-4(9(10)11)5(6)8(2)7-3/h1-2H3
• InChIKey: WBMBDRIOUHCVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-4-nitro-1H-pyrazole
• IUPAC Traditional name: 5-chloro-1,3-dimethyl-4-nitropyrazole
• Synonyms: 5-Chloro-1,3-dimethyl-4-nitro-1H-pyrazole; 5-Chloro-1,3-dimethyl-4-nitro-1H-pyrazole; 5-氯-1,3-二甲基-4-硝基-1H-吡唑

Database IDs

• CAS Number: 13551-73-0
• MDL Number: MFCD00052534
• Beilstein Number: 149733
• PubChem SID: 162068290
• PubChem CID: 279515

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7915106
• LogD (pH = 7.4): 0.7915155
• Log P: 0.7915156
• Molar Refractivity: 50.6793 cm^3
• Polarizability: 14.691697 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77°C; 76-80°C; 78 - 80°C
• Hydrophobicity(logP): 1.193

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%