5-chloro-1-methyl-3-[(phenylsulfanyl)methyl]-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 41052
• Molecular Formular: C12H11ClN2OS
• Molecular Mass: 266.74654
• Monoisotopic Mass: 266.02806166
• SMILES: c1(c(n(nc1CSc1ccccc1)C)Cl)C=O
• Canonical SMILES: O=Cc1c(CSc2ccccc2)nn(c1Cl)C
• InChI: InChI=1S/C12H11ClN2OS/c1-15-12(13)10(7-16)11(14-15)8-17-9-5-3-2-4-6-9/h2-7H,8H2,1H3
• InChIKey: JYXOYVVIFLGTRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-3-[(phenylsulfanyl)methyl]-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-1-methyl-3-[(phenylsulfanyl)methyl]pyrazole-4-carbaldehyde
• Synonyms: 5-Chloro-1-methyl-3-[(phenylthio)methyl]-1H-pyrazole-4-carboxaldehyde; 5-Chloro-1-methyl-3-[(phenylsulfanyl)methyl]-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 318234-26-3
• MDL Number: MFCD00794869
• PubChem SID: 162045815
• PubChem CID: 2763780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5554886
• LogD (pH = 7.4): 2.5554917
• Log P: 2.5554917
• Molar Refractivity: 83.3482 cm^3
• Polarizability: 27.204279 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%