[(2-hydroxy-5-nitrophenyl)methyl]dimethylsulfanium bromide

• ChemBase ID: 102216
• Molecular Formular: C9H12BrNO3S
• Molecular Mass: 294.16548
• Monoisotopic Mass: 292.97212625
• SMILES: [Br-].C[S+](C)Cc1c(O)ccc(c1)[N+](=O)[O-]
• Canonical SMILES: C[S+](Cc1cc(ccc1O)[N+](=O)[O-])C.[Br-]
• InChI: InChI=1S/C9H11NO3S.BrH/c1-14(2)6-7-5-8(10(12)13)3-4-9(7)11;/h3-5H,6H2,1-2H3;1H
• InChIKey: VEGVMTIJKACZGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-hydroxy-5-nitrophenyl)methyl]dimethylsulfanium bromide
• IUPAC Traditional name: [(2-hydroxy-5-nitrophenyl)methyl]dimethylsulfanium bromide
• Synonyms: Dimethyl(2-hydroxy-5-nitrobenzyl)sulfonium bromide; DIMETHYL-(2-HYDROXY-5-NITROBENZYL) SULFONIUM BROMIDE; 二甲基(2-羟基-5-硝基苄基)溴化锍

Database IDs

• CAS Number: 28611-73-6
• EC Number: 249-105-5
• MDL Number: MFCD00038741
• PubChem SID: 24894023; 162089583
• PubChem CID: 3035249

CALCULATED PROPERTIES

• Acid pKa: 6.567135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1444772
• LogD (pH = 7.4): 0.31028008
• Log P: 1.1798834
• Molar Refractivity: 56.3705 cm^3
• Polarizability: 21.752165 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%

DETAILS

MP Biomedicals - 02100605

Crystalline
Water soluble derivative of Koshland's Reagent I.