2-(3-nitrobenzenesulfonyl)ethan-1-ol

• ChemBase ID: 148958
• Molecular Formular: C8H9NO5S
• Molecular Mass: 231.22576
• Monoisotopic Mass: 231.02014339
• SMILES: c1cc(cc(c1)S(=O)(=O)CCO)[N+](=O)[O-]
• Canonical SMILES: OCCS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO5S/c10-4-5-15(13,14)8-3-1-2-7(6-8)9(11)12/h1-3,6,10H,4-5H2
• InChIKey: VMORQDKKMBAQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrobenzenesulfonyl)ethan-1-ol
• IUPAC Traditional name: 2-(3-nitrobenzenesulfonyl)ethanol
• Synonyms: 2-(3-Nitrophenylsulfonyl)ethanol

Database IDs

• CAS Number: 41687-30-3
• EC Number: 255-501-9
• MDL Number: MFCD00134178
• PubChem SID: 162243128; 24861992
• PubChem CID: 170561

CALCULATED PROPERTIES

• Acid pKa: 14.883519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21562575
• LogD (pH = 7.4): 0.21562573
• Log P: 0.21562575
• Molar Refractivity: 53.182 cm^3
• Polarizability: 20.794569 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

• Purity: 97%
• Linear Formula: O2NC6H4SO2CH2CH2OH

DETAILS

Sigma Aldrich - 360678

Packaging
1, 5 g in glass bottle