Basic information
- Name:
Benzoic acid,4-amino-5-(ethylsulfonyl)-2-methoxy-
- Superlist Name:
- 4-Amino-5-ethylsulfonyl-2-methoxybenzoic acid
- CAS No.:
71675-87-1
- Molecular Structure:
- Formula:
- C10H13NO5S
- Molecular Weight:
- 259.28
- Synonyms:
- 4-Amino-5-(ethylsulphonyl)-o-anisic acid;
- EINECS:
- 275-833-8
- Density:
- 1.39 g/cm3
- Melting Point:
- 82-85 °C
- Boiling Point:
- 529.6 °C at 760 mmHg
- Flash Point:
- 274.1 °C
- Appearance:
- Slightly pink solid
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Specification
The 4-Amino-5-ethylsulfonyl-2-methoxybenzoic acid is an organic compound with the formula C10H13NO5S. The IUPAC name of this chemical is 4-amino-5-ethylsulfonyl-2-methoxybenzoic acid. With the CAS registry number 71675-87-1, it is also named as benzoic acid, 4-amino-5-(ethylsulfonyl)-2-methoxy-. The product's categories are Organic Acids; API Intermediates; Aromatics Compounds; Amines; Aromatics; Sulfur & Selenium Compounds. Besides, it is a slightly pink solid.
Physical properties about 4-Amino-5-ethylsulfonyl-2-methoxybenzoic acid are: (1)ACD/LogP: 1.57; (2)ACD/LogD (pH 5.5): 0.15; (3)ACD/LogD (pH 7.4): -1.35; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 6.51; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 81.29 Å2; (12)Index of Refraction: 1.568; (13)Molar Refractivity: 61.08 cm3; (14)Molar Volume: 186.5 cm3; (15)Polarizability: 24.21×10-24cm3; (16)Surface Tension: 56 dyne/cm; (17)Density: 1.39 g/cm3; (18)Flash Point: 274.1 °C; (19)Enthalpy of Vaporization: 84.71 kJ/mol; (20)Boiling Point: 529.6 °C at 760 mmHg; (21)Vapour Pressure: 4.78E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1c(cc(OC)c(C(=O)O)c1)N)CC
(2)InChI: InChI=1/C10H13NO5S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)
(3)InChIKey: OJVNCXHGGYYOPH-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C10H13NO5S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)
(5)Std. InChIKey: OJVNCXHGGYYOPH-UHFFFAOYSA-N
