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| CAS No.: | 95-64-7 |
|---|---|
| Name: | 3,4-Dimethylaniline |
| Molecular Structure: | |
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|
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| Formula: | C8H11N |
| Molecular Weight: | 121.182 |
| Synonyms: | 3,4-Xylidine(8CI);1-Amino-3,4-dimethylbenzene;3,4-Xylylamine;4-Amino-1,2-dimethylbenzene;4-Amino-o-xylene;NSC 41800;NSC7099; |
| EINECS: | 202-437-4 |
| Density: | 0.975 g/cm3 |
| Melting Point: | 49-51 °C(lit.) |
| Boiling Point: | 228 °C at 760 mmHg |
| Flash Point: | 98.3 °C |
| Solubility: | methanol: 0.1 g/mL, clear; water: <1 g/L (24 °C) |
| Appearance: | slightly beige to beige or pink crystalline mass |
| Hazard Symbols: |
 T, N
|
| Risk Codes: | 23/24/25-33-51/53 |
| Safety: | 28-36/37-45-61-28A |
| Transport Information: | UN 3452 6.1/PG 2 |
| PSA: | 26.02000 |
| LogP: | 2.46680 |
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Specification
The IUPAC name of 3,4-Xylidine is 3,4-dimethylaniline. With the CAS registry number 95-64-7, it is also named as 1-Amino-3,4-dimethylbenzene. The product's category is API intermediates. Besides, it is pale brown crystals or off-white solid, which should be stored in a tightly closed container in a cool, dry, well-ventilated area away from incompatible substances. It may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides and acid halides, but slight soluble in water. In addition, this chemical is combustible which would ignite on contact with fuming nitric acid.
The other characteristics of this product can be summarized as: (1)EINECS: 202-437-4; (2)ACD/LogP: 1.86; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.7; (5)ACD/LogD (pH 7.4): 1.85; (6)ACD/BCF (pH 5.5): 10.47; (7)ACD/BCF (pH 7.4): 15.08; (8)ACD/KOC (pH 5.5): 168.27; (9)ACD/KOC (pH 7.4): 242.35; (10)H bond acceptors: 1; (11)H bond donors: 2; (12)Freely Rotating Bonds: 1; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 40.13 cm3; (15)Molar Volume: 124.2 cm3; (16)Surface Tension: 37.9 dyne/cm; (17)Density: 0.975 g/cm3; (18)Flash Point: 98.3 °C; (19)Melting point: 49-51 °C; (20)Water solubility: <1 g/L at 24 °C; (21)Enthalpy of Vaporization: 46.46 kJ/mol; (22)Boiling Point: 228 °C at 760 mmHg; (23)Vapour Pressure: 0.0752 mmHg at 25 °C.
Preparation of 3,4-Xylidine: frist, p-Nitrotoluene reacts with Bis-chloromethyl ether to get 2-Chloromethyl-4-nitro toluene. The yield is 95 %. And then you can use Ni to catalyze at 35-30 °C and 3.5-4 MPa with hydrogenation. The reaction equation is as follows:
Uses of 3,4-Xylidine: this chemical can be used as a chemical intermediate for the synthesis of riboflavin. And it also can be used in organic synthesis. Furthermore, it can react with 2-Chloro-cyclohexanone to get 6,7-Dimethyl-1,2,3,4-tetrahydro-carbazole.
This reaction needs Ethanol by heating for 10 hours. The yield is 79 %.
When you are using this chemical, please be cautious about it as the following: it is toxic by inhalation, in contact with skin and if swallowed. You should wear suitable protective clothing and gloves when use it. And after contact with skin, please wash immediately with plenty of soap-suds. Moreover, it is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. It is also danger of cumulative effects. Please avoid release to the environment. And you should refer to special instructions safety data sheet. Additionally, in case of accident or if you feel unwell, you should seek medical advice immediately (show label where possible).
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CC1=C(C=C(C=C1)N)C
(2)InChI: InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3
(3)InChIKey: DOLQYFPDPKPQSS-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| bird - wild | LD50 | oral | 5600ug/kg (5.6mg/kg) | Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972. | |
| mouse | LD50 | oral | 707mg/kg (707mg/kg) | National Technical Information Service. Vol. PB214-270, | |
| rat | LD50 | oral | 812mg/kg (812mg/kg) | Aerospace Medical Research Laboratory Report. Vol. TR-72-62, Pg. 1972, |