4-methoxy-2,3-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 56988
• Molecular Formular: C9H11ClO3S
• Molecular Mass: 234.69984
• Monoisotopic Mass: 234.01174289
• SMILES: c1(c(c(ccc1S(=O)(=O)Cl)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClO3S/c1-6-7(2)9(14(10,11)12)5-4-8(6)13-3/h4-5H,1-3H3
• InChIKey: WYOJSJPQGYIIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,3-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxy-2,3-dimethylbenzenesulfonyl chloride
• Synonyms: 4-methoxy-2,3-dimethylbenzene-1-sulfonyl chloride; 4-Methoxy-2,3-dimethylbenzenesulfonyl chloride

Database IDs

• CAS Number: 90416-51-6
• MDL Number: MFCD11133877
• PubChem SID: 162061751
• PubChem CID: 20689151

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.7887204
• LogD (pH = 7.4): 2.7887204
• Log P: 2.7887204
• Molar Refractivity: 56.7978 cm^3
• Polarizability: 22.463688 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.037

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%