phenyl methanesulfonate

• ChemBase ID: 149197
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: CS(=O)(=O)Oc1ccccc1
• Canonical SMILES: CS(=O)(=O)Oc1ccccc1
• InChI: InChI=1S/C7H8O3S/c1-11(8,9)10-7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: WXVUCMFEGJUVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl methanesulfonate
• IUPAC Traditional name: phenylmethanesulfonate
• Synonyms: Phenyl methanesulfonate; 甲磺酸苯酯

Database IDs

• CAS Number: 16156-59-5
• MDL Number: MFCD00095143
• PubChem SID: 162243365; 24872947
• PubChem CID: 316170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0755455
• LogD (pH = 7.4): 1.0755455
• Log P: 1.0755455
• Molar Refractivity: 40.7914 cm^3
• Polarizability: 17.03934 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61 °C(lit.)
• Boiling Point: 279 °C(lit.)

Safety Information

• 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

Product Information

• Purity: 98%
• Linear Formula: CH3SO3C6H5

DETAILS

Sigma Aldrich - 495085

Packaging
5 g in glass bottle