1-(4-isothiocyanatophenyl)-1H-pyrazole

• ChemBase ID: 80681
• Molecular Formular: C10H7N3S
• Molecular Mass: 201.24768
• Monoisotopic Mass: 201.03606824
• SMILES: n1(c2ccc(cc2)N=C=S)nccc1
• Canonical SMILES: S=C=Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C10H7N3S/c14-8-11-9-2-4-10(5-3-9)13-7-1-6-12-13/h1-7H
• InChIKey: GLAOJNMWLIFKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-isothiocyanatophenyl)-1H-pyrazole
• IUPAC Traditional name: 1-(4-isothiocyanatophenyl)pyrazole
• Synonyms: 4-(1H-pyrazol-1-yl)phenyl isothiocyanate; 4-(1H-Pyrazol-1-yl)phenyl isothiocyanate; 1-(4-Isothiocyanatophenyl)-1H-pyrazole 97%

Database IDs

• CAS Number: 352018-96-3
• MDL Number: MFCD02681939
• PubChem SID: 162067801
• PubChem CID: 2776478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0808287
• LogD (pH = 7.4): 3.0808887
• Log P: 3.0808895
• Molar Refractivity: 61.4826 cm^3
• Polarizability: 23.126638 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Store under Argon

Product Information

• Purity: 97%