5-bromo-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 78908
• Molecular Formular: C7H6BrClO3S
• Molecular Mass: 285.54274
• Monoisotopic Mass: 283.89095473
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Br)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)Br
• InChI: InChI=1S/C7H6BrClO3S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4H,1H3
• InChIKey: IXSBNNRUQYYMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-2-methoxybenzenesulfonyl chloride
• Synonyms: 5-Bromo-2-methoxybenzenesulphonyl chloride; 5-bromo-2-methoxybenzene-1-sulfonyl chloride; 5-Bromo-2-methoxybenzenesulfonyl chloride; 5-Bromo-2-methoxybenzenesulfonyl chloride; 5-溴-2-甲氧基苯磺酰氯

Database IDs

• CAS Number: 23095-05-8
• MDL Number: MFCD00051768
• Beilstein Number: 3093014
• PubChem SID: 24878770; 162043671
• PubChem CID: 520020

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: 21.97898 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-115°C; 115-118 °C(lit.)

Safety Information

• Storage Warning: Corrosive/Keep Cold/Moisture Sensitive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H3(OCH3)SO2Cl

DETAILS

Sigma Aldrich - 544515

Packaging
1, 5 g in glass bottle