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| CAS No.: | 712-24-3 |
|---|---|
| Name: | 3-NITROANILINE-4-SULFONIC ACID |
| Molecular Structure: | |
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| Formula: | C6H6N2O5S |
| Molecular Weight: | 218.19 |
| Synonyms: | Sulfanilicacid, 2-nitro- (6CI,7CI,8CI);2-Nitrosulfanilic acid;3-Nitro-4-sulfoaniline;3-Nitroaniline-4-sulfonic acid;4-Amino-2-nitrobenzenesulfonic acid;NSC 37402;Benzenesulfonic acid, 4-amino-2-nitro-; |
| EINECS: | 211-920-9 |
| Density: | 1.727 g/cm3 |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 134.59000 |
| LogP: | 2.60890 |
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- Total:23 Page 1 of 1 1
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Specification
The Benzenesulfonic acid,4-amino-2-nitro-, with the CAS registry number 712-24-3 and EINECS registry number 211-920-9, has the systematic name of 4-amino-2-nitrobenzenesulfonic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C6H6N2O5S.
The characteristics of Benzenesulfonic acid,4-amino-2-nitro- are as followings: (1)ACD/LogP: 0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.29; (4)ACD/LogD (pH 7.4): -3.29; (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: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 100.81 Å2; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 46.75 cm3; (15)Molar Volume: 126.3 cm3; (16)Polarizability: 18.53×10-24cm3; (17)Surface Tension: 86.5 dyne/cm; (18)Density: 1.727 g/cm3.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=[N+]([O-])c1c(ccc(N)c1)S(=O)(=O)O
(2)InChI: InChI=1/C6H6N2O5S/c7-4-1-2-6(14(11,12)13)5(3-4)8(9)10/h1-3H,7H2,(H,11,12,13)
(3)InChIKey: ZNMGCJDUZADKPW-UHFFFAOYAY