4-(1-methyl-1H-pyrazol-3-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 54224
• Molecular Formular: C10H9ClN2O2S
• Molecular Mass: 256.70866
• Monoisotopic Mass: 256.00732622
• SMILES: n1c(ccn1C)c1ccc(S(=O)(=O)Cl)cc1
• Canonical SMILES: Cn1ccc(n1)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClN2O2S/c1-13-7-6-10(12-13)8-2-4-9(5-3-8)16(11,14)15/h2-7H,1H3
• InChIKey: PXFXKTMOZHYJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-pyrazol-3-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(1-methylpyrazol-3-yl)benzenesulfonyl chloride
• Synonyms: 4-(1-Methyl-1H-pyrazol-3-yl)-benzenesulfonyl chloride; 4-(1-methyl-1H-pyrazol-3-yl)benzenesulfonyl chloride; 3-[4-(Chlorosulphonyl)phenyl]-1-methyl-1H-pyrazole; 4-(1-Methyl-1H-pyrazol-3-yl)benzenesulphonyl chloride 97%

Database IDs

• CAS Number: 916766-81-9
• MDL Number: MFCD09817463
• PubChem SID: 162058987
• PubChem CID: 24229467

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.380391
• LogD (pH = 7.4): 2.3804834
• Log P: 2.3804846
• Molar Refractivity: 73.9198 cm^3
• Polarizability: 25.873316 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89.5-91°C

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%