1-methyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 30737
• Molecular Formular: C4H5ClN2O2S
• Molecular Mass: 180.6127
• Monoisotopic Mass: 179.97602609
• SMILES: S(=O)(=O)(c1cn(nc1)C)Cl
• Canonical SMILES: Cn1ncc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C4H5ClN2O2S/c1-7-3-4(2-6-7)10(5,8)9/h2-3H,1H3
• InChIKey: RDAVKKQKMLINOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-methylpyrazole-4-sulfonyl chloride
• Synonyms: 1-Methyl-1H-pyrazole-4-sulfonyl chloride; 1-Methyl-1H-pyrazole-4-sulfonyl chloride; 4-(Chlorosulphonyl)-1-methyl-1H-pyrazole; 1-Methyl-1H-pyrazole-4-sulphonyl chloride; 1-甲基-1H-吡唑-4-磺酰氯

Database IDs

• CAS Number: 288148-34-5
• MDL Number: MFCD04968667
• PubChem SID: 160994044
• PubChem CID: 17024730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.34740648
• LogD (pH = 7.4): 0.34740886
• Log P: 0.3474089
• Molar Refractivity: 49.1556 cm^3
• Polarizability: 15.139507 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48°C; 48 - 50°C
• Hydrophobicity(logP): -1.715

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Air Sensitive/Store under Argon/Store at -20°C; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II1
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 97%