1-methanesulfinyl-4-methylbenzene

• ChemBase ID: 82522
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: S(=O)(c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)C
• InChI: InChI=1S/C8H10OS/c1-7-3-5-8(6-4-7)10(2)9/h3-6H,1-2H3
• InChIKey: FEVALTJSQBFLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfinyl-4-methylbenzene
• IUPAC Traditional name: 1-methanesulfinyl-4-methylbenzene
• Synonyms: 1-Methyl-4-(methylsulphinyl)benzene; Methyl 4-methylphenyl sulphoxide; Methyl p-tolyl sulfoxide; 甲基对甲苯亚砜

Database IDs

• CAS Number: 934-72-5
• MDL Number: MFCD00075175
• PubChem SID: 162069641; 24871787
• PubChem CID: 136743

CALCULATED PROPERTIES

• Acid pKa: 19.385902
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2200818
• LogD (pH = 7.4): 1.2200818
• Log P: 1.2200818
• Molar Refractivity: 45.4608 cm^3
• Polarizability: 17.532354 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46 °C(lit.)
• Boiling Point: 113-114 °C/2 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3C6H4S(O)CH3

DETAILS

Sigma Aldrich - 481858

Caution
Low melting solid
Packaging
5 g in glass bottle