Basic information
- Name:
Benzenesulfonamide,4-amino-3-methyl-
- Superlist Name:
- 3-Methyl-4-aminobenzensulfonamide
- CAS No.:
53297-70-4
- Molecular Structure:
- Formula:
- C7H10N2O2S
- Molecular Weight:
- 186.23
- Synonyms:
- 2-Methyl-4-sulfamoylaniline;4-Amino-3-methylbenzenesulfonamide;
- Density:
- 1.359 g/cm3
- Boiling Point:
- 409.3 °C at 760 mmHg
- Flash Point:
- 201.3 °C
- Hazard Symbols:
Xi- Risk Codes:
- 20/21/22-36/37/38
- Safety Description:
- 22-26-36/37/39 Details
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Specification
The 3-Methyl-4-aminobenzensulfonamide is an organic compound with the formula C7H10N2O2S. The IUPAC name of this chemical is 4-amino-3-methylbenzenesulfonamide. With the CAS registry number 53297-70-4, it is also named as benzenesulfonamide, 4-amino-3-methyl-. The product's categories are Sulfonamide; Phenyls & Phenyl-Het; Miscellaneous.
The other characteristics of 3-Methyl-4-aminobenzensulfonamide can be summarized as: (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): 17.2; (8)ACD/KOC (pH 7.4): 17.19; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.609; (13)Molar Refractivity: 47.43 cm3; (14)Molar Volume: 136.9 cm3; (15)Polarizability: 18.8×10-24 cm3; (16)Surface Tension: 58.8 dyne/cm; (17)Enthalpy of Vaporization: 66.15 kJ/mol; (18)Vapour Pressure: 6.56E-07 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 186.046298; (21)MonoIsotopic Mass: 186.046298; (22)Topological Polar Surface Area: 94.6; (23)Heavy Atom Count: 12; (24)Complexity: 245.
People can use the following data to convert to the molecule structure.
1. SMILES:O=S(=O)(c1ccc(N)c(c1)C)N
2. InChI:InChI=1/C7H10N2O2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H2,9,10,11)
3. InChIKey:IGQGXIVCGKMRAM-UHFFFAOYAW
4. Std. InChI:InChI=1S/C7H10N2O2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H2,9,10,11)
5. Std. InChIKey:IGQGXIVCGKMRAM-UHFFFAOYSA-N
