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| CAS No.: | 7745-91-7 |
|---|---|
| Name: | 3-Bromo-4-methylaniline |
| Article Data: | 28 |
| Molecular Structure: | |
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| Formula: | C7H8BrN |
| Molecular Weight: | 186.051 |
| Synonyms: | p-Toluidine, 3-bromo-;4-12-00-01991 (Beilstein Handbook Reference);Benzenamine, 3-bromo-4-methyl- (9CI);3-Bromo-1,4-toluidine;3-bromo-4-methyl-aniline;3-Bromo-p-toluidine;Benzenamine, 3-bromo-4-methyl-;3-bromo-4- methyl aniline; |
| EINECS: | 231-807-8 |
| Density: | 1.498 g/cm3 |
| Melting Point: | 27-30 °C(lit.) |
| Boiling Point: | 258.3 °C at 760 mmHg |
| Flash Point: | 110 °C |
| Solubility: | Insoluble in water. |
| Appearance: | pale yellow oily liquid |
| Hazard Symbols: |
 T
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| Risk Codes: | 25-36/37/38 |
| Safety: | 26-45-37/39-28A |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 26.02000 |
| LogP: | 2.92090 |
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Specification
The IUPAC name of this product is 3-bromo-4-methylaniline. With the CAS registry number 7745-91-7, it is also named as 3-Bromo-1,4-toluidine; Benzenamine, 3-bromo-4-methyl- (9CI). The product's categories are anilines, aromatic amines and nitro compounds; anilines, amides & amines; bromine compounds. In addition, it is pale yellow oily liquid.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.56; (5)ACD/BCF (pH 5.5): 50.52; (6)ACD/BCF (pH 7.4): 51.94; (7)ACD/KOC (pH 5.5): 572.09; (8)ACD/KOC (pH 7.4): 588.2; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.609; (13)Molar Refractivity: 43 cm3; (14)Molar Volume: 124.1 cm3; (15)Surface Tension: 44.7 dyne/cm; (16)Enthalpy of Vaporization: 49.59 kJ/mol; (17)Vapour Pressure: 0.0138 mmHg at 25°C; (18)Exact Mass: 184.984012; (19)MonoIsotopic Mass: 184.984012; (20)Topological Polar Surface Area: 26; (21)Heavy Atom Count: 9.
Preparation of 3-Bromo-4-methylaniline: It can be obtained by 4-methyl-aniline with reagent Br2 and catalytic agent SbF5/HF at -40 °C. The reaction time is 30 hours. The yield is 80%.
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Uses of 3-Bromo-4-methylaniline: It reacts with trichloroacetaldehyde hydrate to get 3-bromo-4-methyl-a-isonitrosoacetanilide. This reaction needs reagent sodium sulfate, conc. HCl and hydroxylamine hydrochloride and solvent H2O at temperature of 100 °C. The reaction time is 1 hours. The yield is 76 %.
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When you are using this chemical, please be cautious about it as the following:
It is toxic if swallowed. And it is 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 gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES: Brc1cc(N)ccc1C;
2. InChI: InChI=1/C7H8BrN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3.
The following are the toxicity data which has been tested.
Organism Test Type Route Reported Dose (Normalized Dose) Effect Source bird - wild LD50 oral 1900ug/kg (1.9mg/kg) Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972. rat LD50 oral 180mg/kg (180mg/kg) Archives of Toxicology. Vol. 54, Pg. 275, 1983.