Basic information
- Name:
Benzene,1-methyl-4-(methylsulfonyl)-2-nitro-
- Superlist Name:
- 2-Nitro-4-methylsulfonyltoluene
- CAS No.:
1671-49-4
- Molecular Structure:
- Formula:
- C8H9NO4S
- Molecular Weight:
- 215.22
- Synonyms:
- Sulfone,methyl 3-nitro-p-tolyl (6CI,7CI,8CI);1-Methyl-4-methylsulfonyl-2-nitrobenzene;4-Methylsulfonyl-1-methyl-2-nitrobenzene;4-Methylsulfonyl-2-nitrotoluene;
- EINECS:
- 430-550-0
- Density:
- 1.35 g/cm3
- Melting Point:
- 120-121 °C
- Boiling Point:
- 387.8 °C at 760 mmHg
- Flash Point:
- 188.3 °C
- Risk Codes:
- 23/24/25-36/37/38
- Safety Description:
- 26-36/37/39 Details
- Transport Information:
- UN 2811
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Specification
The Benzene,1-methyl-4-(methylsulfonyl)-2-nitro-, with the CAS registry number 1671-49-4, is also known as 2-Nitro-4-methylsulfonyltoluene. Its EINECS number is 430-550-0. This chemical's molecular formula is C8H9NO4S and formula weight is 215.22. What's more, its IUPAC name is 1-methyl-4-methylsulfonyl-2-nitrobenzene. It is used as intermediates in medicine, dye.
Physical properties of Benzene,1-methyl-4-(methylsulfonyl)-2-nitro- are: (1)ACD/LogP: 0.96; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 88.34 Å2; (7)Index of Refraction: 1.551; (8)Molar Refractivity: 50.85 cm3; (9)Molar Volume: 159.3 cm3; (10)Surface Tension: 47.6 dyne/cm; (11)Density: 1.35 g/cm3; (12)Flash Point: 188.3 °C; (13)Enthalpy of Vaporization: 61.2 kJ/mol; (14)Boiling Point: 387.8 °C at 760 mmHg; (15)Vapour Pressure: 7.16E-06 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is toxic by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you must wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=C(C=C1)S(=O)(=O)C)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3
(3)InChIKey: OXBDLEXAVKAJFD-UHFFFAOYSA-N
