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95-64-7

Basic Information
CAS No.: 95-64-7
Name: 3,4-Dimethylaniline
Article Data: 72
Molecular Structure:
Molecular Structure of 95-64-7 (3,4-Dimethylaniline)
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: ToxicT,DangerousN
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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    3,4-Dimethylaniline , 95-64-7 3,4-Dimethylaniline , 95-64-7 Appearance:white crystalline powder Storage:Keep container tightly closed in a dry and well-ventilated place. Package:25kg/drum or as your request Application:3,4-Dimethylaniline , 95-64

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    3,4-Dimethylaniline

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    95-64-7

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

DFG MAK: (all isomers except 2,4-xylidene) Confirmed Animal Carcinogen with Unknown Relevance to Humans

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,