2-(benzenesulfonyl)ethan-1-ol

• ChemBase ID: 75138
• Molecular Formular: C8H10O3S
• Molecular Mass: 186.2282
• Monoisotopic Mass: 186.03506518
• SMILES: S(=O)(=O)(c1ccccc1)CCO
• Canonical SMILES: OCCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C8H10O3S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: PQVYYVANSPZIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)ethan-1-ol
• IUPAC Traditional name: 2-(benzenesulfonyl)ethanol
• Synonyms: 2-(Phenylsulphonyl)ethanol; 2-(Phenylsulfonyl)ethanol

Database IDs

• CAS Number: 20611-21-6
• MDL Number: MFCD00134179
• PubChem SID: 162040056; 24861993
• PubChem CID: 30202

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.27564156
• LogD (pH = 7.4): 0.27564156
• Log P: 0.27564156
• Molar Refractivity: 45.8573 cm^3
• Polarizability: 18.790297 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.883529
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Boiling Point: 177 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.557 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.555(lit.)

Safety Information

• RTECS: KM2300000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H5SO2CH2CH2OH

DETAILS

Sigma Aldrich - 360686

包装
5 g in glass bottle