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| CAS No.: | 98-47-5 |
|---|---|
| Name: | 3-NITROBENZENESULFONIC ACID |
| Molecular Structure: | |
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| Formula: | C6H5 N O5 S |
| Molecular Weight: | 203.175 |
| Synonyms: | Benzenesulfonicacid, m-nitro- (6CI,8CI); 1-Nitro-3-benzenesulfonic acid;3-Nitrobenzenesulfonic acid; 3-Nitrophenylsulfonic acid; NSC 166284;m-Nitrobenzenesulfonic acid; m-Nitrobenzenesulfonic acid; m-Nitrophenylsulfonicacid |
| Density: | 1.637g/cm3 |
| Melting Point: | 103-104℃ |
| Boiling Point: | °Cat760mmHg |
| Flash Point: | °C |
| Solubility: | Completely soluble in water |
| Risk Codes: | 34 |
| Safety: | A skin and severe eye irritant. Decomposes violently at about 200°. Mixture with sulfuric acid + sulfur trioxide may explode above 150°C. When heated to decomposition it emits toxic fumes of SOx and NOx. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS and SULFONATES. |
| PSA: | 108.57000 |
| LogP: | 2.44550 |
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Chemistry
Molecule structure of 3-Nitrobenzenesulfonic acid (CAS NO.98-47-5) :
IUPAC Name: 3-Nitrobenzenesulfonic acid
Molecular Weight: 203.1726 g/mol
Molecular Formula: C6H5NO5S
Density: 1.333 g/cm3
Boiling Point: 382.3 °C at 760 mmHg
Flash Point: 185 °C
Molar Volume: 204.1 cm3
Polarizability: 29.35*10-24 cm3
Surface Tension: 56.2 dyne/cm
Enthalpy of Vaporization: 63.07 kJ/mol
Vapour Pressure: 4.75E-06 mmHg at 25 °C
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 1
Exact Mass: 202.988843
MonoIsotopic Mass: 202.988843
Topological Polar Surface Area: 97.5
Heavy Atom Count: 13
Complexity: 287
Canonical SMILES: C1=CC(=CC(=C1)S(=O)(=O)O)[N+](=O)[O-]
InChI: InChI=1S/C6H5NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12)
InChIKey: ONMOULMPIIOVTQ-UHFFFAOYSA-N
EINECS: 202-671-7
Uses
3-Nitrobenzenesulfonic acid (CAS NO.98-47-5) is used as a dye intermediate.
Toxicity Data With Reference
| 1. | skn-rbt 500 mg/24H MOD | 28ZPAK Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,178. | ||
| 2. | eye-rbt 2 mg/24H SEV | 28ZPAK Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,178. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
A skin and severe eye irritant. Decomposes violently at about 200°. Mixture with sulfuric acid + sulfur trioxide may explode above 150°C. When heated to decomposition it emits toxic fumes of SOx and NOx. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS and SULFONATES.
Risk Statements: 34
R34: Causes burns
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection
RIDADR: 2305
RTECS: DB7190000
Specification
3-Nitrobenzenesulfonic acid (CAS NO.98-47-5) is also called 3-Nitrophenylsulfonic acid ; 4-11-00-00179 (Beilstein Handbook Reference) ; BRN 0647983 ; Benzenesulfonic acid, 3-nitro- ; CCRIS 3131 ; Kyselina 3-nitrobenzensulfonova [Czech] ; Kyselina nitrobenzen-m-sulfonova [Czech] ; m-Nitrobenzenesulfonic acid .