5-chloro-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 34696
• Molecular Formular: C7H6Cl2O3S
• Molecular Mass: 241.09174
• Monoisotopic Mass: 239.94147041
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C7H6Cl2O3S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4H,1H3
• InChIKey: FCJGLIMDVOTBLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-2-methoxybenzenesulfonyl chloride
• Synonyms: 5-Chloro-2-methoxybenzenesulfonyl chloride; 4-Chloro-2-(chlorosulphonyl)anisole; 5-Chloro-2-methoxybenzenesulphonyl chloride; 5-Chloro-2-methoxybenzenesulfonyl chloride; 5-氯-2-甲氧基苯磺酰氯

Database IDs

• CAS Number: 22952-32-5
• MDL Number: MFCD00052959
• PubChem SID: 160998003
• PubChem CID: 2734272

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3659222
• LogD (pH = 7.4): 2.3659222
• Log P: 2.3659222
• Molar Refractivity: 51.5202 cm^3
• Polarizability: 20.917757 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104°C; 100-104°C

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3096
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• 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: 98%