3-(2,4-dichlorophenyl)-1H-pyrazole

• ChemBase ID: 73996
• Molecular Formular: C9H6Cl2N2
• Molecular Mass: 213.06334
• Monoisotopic Mass: 211.99080356
• SMILES: n1c(c2c(cc(cc2)Cl)Cl)cc[nH]1
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1n[nH]cc1
• InChI: InChI=1S/C9H6Cl2N2/c10-6-1-2-7(8(11)5-6)9-3-4-12-13-9/h1-5H,(H,12,13)
• InChIKey: UJCGSLGYVLLGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2,4-dichlorophenyl)-1H-pyrazole
• Synonyms: 1,3-Dichloro-4-(1H-pyrazol-3-yl)benzene; 3-(2,4-Dichlorophenyl)-1H-pyrazole

Database IDs

• CAS Number: 154257-67-7
• MDL Number: MFCD01313364
• PubChem SID: 162038915
• PubChem CID: 2736072

CALCULATED PROPERTIES

• Acid pKa: 14.639443
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.518496
• LogD (pH = 7.4): 3.5185935
• Log P: 3.5185947
• Molar Refractivity: 54.1192 cm^3
• Polarizability: 21.829065 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• Storage Warning: Irritant