Basic information
- Name:
Benzoicacid, 4-(methylsulfonyl)-2-nitro-
- Superlist Name:
- 2-Nitro-4-methylsulfonylbenzoic acid
- CAS No.:
110964-79-9
- Molecular Structure:
- Formula:
- C8H7NO6S
- Molecular Weight:
- 245.2093
- Synonyms:
- 2-Nitro-4-(methylsulfonyl)benzoic acid;4-Methylsulfonyl-2-nitrobenzoic acid;
- Density:
- 1.576 g/cm3
- Melting Point:
- 211-212 ºC
- Boiling Point:
- 497.8 ºC at 760 mmHg
- Flash Point:
- 254.9 ºC
- Hazard Symbols:
Xi
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Specification
The Benzoicacid, 4-(methylsulfonyl)-2-nitro-, with the CAS registry number 110964-79-9, has the IUPAC name of 4-methylsulfonyl-2-nitrobenzoic acid.
The physical properties of this chemical are as follows: (1)ACD/LogP: 0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.49; (4)ACD/LogD (pH 7.4): -2.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 114.64; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 52.5 cm3; (15)Molar Volume: 155.5 cm3; (16)Polarizability: 20.81×10-24 cm3; (17)Surface Tension: 64.4 dyne/cm; (18)Density: 1.576 g/cm3; (19)Flash Point: 254.9 °C; (20)Enthalpy of Vaporization: 80.65 kJ/mol; (21)Boiling Point: 497.8 °C at 760 mmHg; (22)Vapour Pressure: 9.97E-11 mmHg at 25°C; (23)Exact Mass: 244.999408; (24)MonoIsotopic Mass: 244.999408; (25)Topological Polar Surface Area: 126; (26)Heavy Atom Count: 16; (27)Complexity: 392.
When you are dealing with this chemical, you should be much more cautious. For being a kind of irritant chemical, it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
(3)InChIKey: QNOUABMNRMROSL-UHFFFAOYSA-N
