3-(chloromethyl)-1-methyl-5-(thiophen-2-yl)-1H-pyrazole

• ChemBase ID: 92839
• Molecular Formular: C9H9ClN2S
• Molecular Mass: 212.69916
• Monoisotopic Mass: 212.01749698
• SMILES: n1c(cc(c2cccs2)n1C)CCl
• Canonical SMILES: ClCc1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C9H9ClN2S/c1-12-8(5-7(6-10)11-12)9-3-2-4-13-9/h2-5H,6H2,1H3
• InChIKey: ODLZAEGCJDMPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-methyl-5-(thiophen-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(chloromethyl)-1-methyl-5-(thiophen-2-yl)pyrazole
• Synonyms: 3-(chloromethyl)-1-methyl-5-thien-2-yl-1H-pyrazole; 3-(Chloromethyl)-1-methyl-5-thien-2-yl-1H-pyrazole 97%

Database IDs

• CAS Number: 876316-61-9
• MDL Number: MFCD08435883
• PubChem SID: 162079537
• PubChem CID: 18525807

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4141784
• LogD (pH = 7.4): 2.414194
• Log P: 2.4141943
• Molar Refractivity: 66.2097 cm^3
• Polarizability: 22.155937 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-42°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%