-
Name
1-(Chloromethyl)-3,5-bis(methylsulphonyl)benzene
- EINECS
- CAS No. 849924-87-4
- Density 1.408 g/cm3
- Solubility
- Melting Point
- Formula C9H11ClO4S2
- Boiling Point 566.8 °C at 760 mmHg
- Molecular Weight 282.7642
- Flash Point 296.6 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
-
Hazard Symbols
Xi
- Synonyms 1-(Chloromethyl)-3,5-bis(methylsulphonyl)benzene;
- PSA 85.04000
- LogP 3.39400
Benzene,1-(chloromethyl)-3,5-bis(methylsulfonyl)- Specification
The Benzene,1-(chloromethyl)-3,5-bis(methylsulfonyl)-, with the CAS registry number 849924-87-4, is also known as 1-(Chloromethyl)-3,5-bis(methylsulphonyl)benzene. This chemical's molecular formula is C9H11ClO4S2 and molecular weight is 282.7642. What's more, its systematic name is called 1-(Chloromethyl)-3,5-bis(methylsulfonyl)benzene. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about Benzene,1-(chloromethyl)-3,5-bis(methylsulfonyl)- are: (1) ACD/LogP: 0.07; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.07; (4) ACD/LogD (pH 7.4): 0.07; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 25.89; (8) ACD/KOC (pH 7.4): 25.89; (9) #H bond acceptors: 4; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 85.04 Å2; (13) Index of Refraction: 1.541; (14) Molar Refractivity: 63.09 cm3; (15) Molar Volume: 200.6 cm3; (16) Surface Tension: 44.5 dyne/cm; (17) Density: 1.408 g/cm3; (18) Flash Point: 296.6 °C; (19) Enthalpy of Vaporization: 81.94 kJ/mol; (20) Boiling Point: 566.8 °C at 760 mmHg; (21) Vapour Pressure: 2.79E-12 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: ClCc1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
(2) InChI: InChI=1/C9H11ClO4S2/c1-15(11,12)8-3-7(6-10)4-9(5-8)16(2,13)14/h3-5H,6H2,1-2H3
(3) InChIKey: ZKLKMINACPQAEC-UHFFFAOYAR
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