2-cyano-5-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 83188
• Molecular Formular: C8H6ClNO2S
• Molecular Mass: 215.65674
• Monoisotopic Mass: 214.98077712
• SMILES: S(=O)(=O)(c1cc(ccc1C#N)C)Cl
• Canonical SMILES: N#Cc1ccc(cc1S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H6ClNO2S/c1-6-2-3-7(5-10)8(4-6)13(9,11)12/h2-4H,1H3
• InChIKey: ZFQDREVAYVNITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-5-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-cyano-5-methylbenzenesulfonyl chloride
• Synonyms: 2-cyano-5-methylbenzenesulfonyl chloride; 2-(Chlorosulphonyl)-4-methylbenzonitrile; 3-(Chlorosulphonyl)-4-cyanotoluene; 2-Cyano-5-methylbenzenesulphonyl chloride

Database IDs

• CAS Number: 197960-31-9
• MDL Number: MFCD03659720
• PubChem SID: 162070307
• PubChem CID: 2779837

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2890663
• LogD (pH = 7.4): 2.2890663
• Log P: 2.2890663
• Molar Refractivity: 51.015 cm^3
• Polarizability: 20.020195 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-73°C

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Moisture Sensitive/Store under Argon

Product Information

• Purity: 97%