(phenylmethanesulfinylmethyl)benzene

• ChemBase ID: 75258
• Molecular Formular: C14H14OS
• Molecular Mass: 230.32536
• Monoisotopic Mass: 230.07653607
• SMILES: S(=O)(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=S(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C14H14OS/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: HTMQZWFSTJVJEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phenylmethanesulfinylmethyl)benzene
• IUPAC Traditional name: (phenylmethanesulfinylmethyl)benzene
• Synonyms: Dibenzylsulphoxide; Benzyl sulfoxide; Dibenzyl sulfoxide; BENZYL SULFOXIDE; 苄基亚砜; 二苄基亚砜

Database IDs

• CAS Number: 621-08-9
• EC Number: 210-668-7
• MDL Number: MFCD00004782
• Beilstein Number: 2049262
• PubChem SID: 162040176; 24891688; 24860534
• PubChem CID: 12116

CALCULATED PROPERTIES

• Acid pKa: 19.253204
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.345459
• LogD (pH = 7.4): 2.345459
• Log P: 2.345459
• Molar Refractivity: 69.895 cm^3
• Polarizability: 27.25483 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132 °C; 130-132 °C(lit.)

Safety Information

• RTECS: DA9275000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066)

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Grade: purum
• Linear Formula: (C6H5CH2)2SO

DETAILS

MP Biomedicals - 05206680

MP Biomedicals Rare Chemical collection