-
Name
1-(benzylsulfinyl)-4-methylbenzene
- EINECS
- CAS No. 10381-70-1
- Article Data96
- CAS DataBase
- Density 1.19 g/cm3
- Solubility
- Melting Point
- Formula C14H14OS
- Boiling Point 405.4 °C at 760 mmHg
- Molecular Weight 230.331
- Flash Point 199 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 4,4'-Dimethyldiphenylsulfoxide;1-benzylsulfinyl-4-methyl-benzene;
- PSA
- LogP
Benzene, 1-methyl-4((phenylmethyl)sulfinyl))- Specification
The Benzene, 1-methyl-4((phenylmethyl)sulfinyl))- is an organic compound with the formula C14H14OS. The IUPAC name of this chemical is 1-benzylsulfinyl-4-methylbenzene. With the CAS registry number 10381-70-1, it is also named as Benzyl(4-methylphenyl)sulfoniumolate. In addition, the molecular weight is 230.3254.
The other characteristics of Benzene, 1-methyl-4((phenylmethyl)sulfinyl))- can be summarized as: (1)ACD/LogP: 4.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.99; (4)ACD/LogD (pH 7.4): 4.99; (5)ACD/BCF (pH 5.5): 3674.05; (6)ACD/BCF (pH 7.4): 3674.05; (7)ACD/KOC (pH 5.5): 12402.95; (8)ACD/KOC (pH 7.4): 12402.95; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.639; (13)Molar Refractivity: 69.58 cm3; (14)Molar Volume: 193.3 cm3; (15)Polarizability: 27.58×10-24 cm3; (16)Surface Tension: 55.9 dyne/cm; (17)Enthalpy of Vaporization: 63.15 kJ/mol; (18)Vapour Pressure: 2.05E-06 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 230.076536; (21)MonoIsotopic Mass: 230.076536; (22)Topological Polar Surface Area: 36.3; (23)Heavy Atom Count: 16; (24)Complexity: 225.
People can use the following data to convert to the molecule structure.
1. SMILES:O=S(c1ccc(cc1)C)Cc2ccccc2
2. InChI:InChI=1/C14H14OS/c1-12-7-9-14(10-8-12)16(15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
3. InChIKey:HRDMFVNVGVXJQA-UHFFFAOYAL
4. Std. InChI:InChI=1S/C14H14OS/c1-12-7-9-14(10-8-12)16(15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
5. Std. InChIKey:HRDMFVNVGVXJQA-UHFFFAOYSA-N
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