Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
2-(Methylsulfonyl)-1-phenylethanone |
EINECS | N/A |
CAS No. | 3708-04-1 | Density | 1.25g/cm3 |
PSA | 59.59000 | LogP | 1.99470 |
Solubility | N/A | Melting Point |
108 °C |
Formula | C9H10O3S | Boiling Point | 407°C at 760mmHg |
Molecular Weight | 198.243 | Flash Point | 263.7°C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Acetophenone,2-(methylsulfonyl)- (6CI,7CI,8CI);(Methylsulfonyl)benzoylmethane;2-(Methylsulfonyl)acetophenone;Methyl phenacyl sulfone;NSC 137561;NSC 2736;NSC 51601;a-(Methylsulfonyl)acetophenone; |
Article Data | 61 |
The 2-(Methylsulfonyl)-1-phenylethanone, with CAS registry number of 3708-04-1, has the systematic name of 2-(methylsulfonyl)-1-phenylethanone. And its IUPAC name is the same one. Besides this, it is also named Ethanone, 2- (methylsulfonyl)-1-phenyl-.
Physical properties about this chemical are: (1)ACD/LogP: 0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.26; (4)ACD/LogD (pH 7.4): 0.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 33.17; (8)ACD/KOC (pH 7.4): 33.17; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 59.59 Å2; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 49.57 cm3; (15)Molar Volume: 158.5 cm3; (16)Polarizability: 19.65×10-24cm3; (17)Surface Tension: 47.1 dyne/cm; (18)Enthalpy of Vaporization: 65.88 kJ/mol; (19)Vapour Pressure: 7.8E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1)CS(=O)(=O)C
(2)InChI: InChI=1/C9H10O3S/c1-13(11,12)7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
(3)InChIKey: CAUSPZIZBLGLKW-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C9H10O3S/c1-13(11,12)7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
(5)Std. InChIKey: CAUSPZIZBLGLKW-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 320mg/kg (320mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02719, |