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| CAS No.: | 99-53-6 |
|---|---|
| Name: | 2-METHYL-4-NITROPHENOL |
| Article Data: | 74 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H7NO3 |
| Molecular Weight: | 153.137 |
| Synonyms: | o-Cresol,4-nitro- (7CI,8CI);1-Hydroxy-2-methyl-4-nitrobenzene;2-Hydroxy-5-nitrotoluene;4-Nitro-2-methylphenol;4-Nitro-o-cresol;NSC 1022;p-Nitro-o-cresol; |
| EINECS: | 202-763-7 |
| Density: | 1.32 g/cm3 |
| Melting Point: | 93-98 °C(lit.) |
| Boiling Point: | 311 °C at 760 mmHg |
| Flash Point: | 143.1 °C |
| Appearance: | Pale yellow crystals |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 2446 6.1/PG 3 |
| PSA: | 66.05000 |
| LogP: | 2.13200 |
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Specification
The IUPAC name of this chemical is 2-methyl-4-nitrophenol. With the CAS registry number 99-53-6, it is also named as p-Nitro-o-cresol. The product's categories are Aromatic Hydrocarbons (substituted) & Derivatives; Phenoles and Thiophenoles; Organic Building Blocks; Oxygen Compounds; Phenols. It is pale yellow crystal which is used as intermediate in organic synthesis. When heated to decomposition it emits toxic vapors of NOx.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.03; (4)ACD/LogD (pH 7.4): 1.75; (5)ACD/BCF (pH 5.5): 20.33; (6)ACD/BCF (pH 7.4): 10.66; (7)ACD/KOC (pH 5.5): 299.59; (8)ACD/KOC (pH 7.4): 157.17; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.596; (13)Molar Refractivity: 39.5 cm3; (14)Molar Volume: 115.9 cm3; (15)Polarizability: 15.66×10-24 cm3; (16)Surface Tension: 54.7 dyne/cm; (17)Enthalpy of Vaporization: 57.39 kJ/mol; (18)Vapour Pressure: 0.000316 mmHg at 25°C; (19)Tautomer Count: 3; (20)Exact Mass: 153.042593; (21)MonoIsotopic Mass: 153.042593; (22)Topological Polar Surface Area: 66; (23)Heavy Atom Count: 11; (24)Complexity: 154.
Preparation of 2-Methyl-4-nitrophenol: It can be obtained by 2-methyl-4-nitroso-phenol. This reaction needs reagent H2O2 and NaOH and solvent H2O at temperature of 25-40 °C. The reaction time is 3 hours. The yield is 61%.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:[O-][N+](=O)c1ccc(O)c(c1)C
2. InChI:InChI=1/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 390mg/kg (390mg/kg) | Pharmazie. Vol. 32, Pg. 171, 1977. |