3-bromo-4-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 28595
• Molecular Formular: C7H6BrClO3S
• Molecular Mass: 285.54274
• Monoisotopic Mass: 283.89095473
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)Br)Cl
• Canonical SMILES: COc1ccc(cc1Br)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6BrClO3S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,1H3
• InChIKey: LTVLATJRJIBHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-bromo-4-methoxybenzenesulfonyl chloride
• Synonyms: 3-Bromo-4-methoxybenzenesulfonyl chloride; 3-Bromo-4-methoxybenzenesulfonyl chloride; 3-Bromo-4-methoxy-benzenesulfonyl chloride; 3-溴-4-甲氧基苯磺酰氯

Database IDs

• CAS Number: 23094-96-4
• MDL Number: MFCD03989643
• PubChem SID: 160991902
• PubChem CID: 3863747

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.53063
• LogD (pH = 7.4): 2.53063
• Log P: 2.53063
• Molar Refractivity: 54.3382 cm^3
• Polarizability: 21.98239 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.862

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• 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%