CAS No.89-60-1,4-Chloro-3-nitrotoluene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	89-60-1
Name:	4-Chloro-3-nitrotoluene
Article Data:	25
Cas Database

Formula:	C₇H₆ClNO₂
Molecular Weight:	171.583
Synonyms:	Toluene,4-chloro-3-nitro- (7CI,8CI);1-Chloro-2-nitro-4-methylbenzene;1-Chloro-4-methyl-2-nitrobenzene;2-Chloro-5-methyl-1-nitrobenzene;2-Chloro-5-methylnitrobenzene;3-Nitro-4-chlorotoluene;NSC 60721;
EINECS:	201-922-8
Density:	1.324 g/cm³
Melting Point:	7 °C
Boiling Point:	264.8 °C at 760 mmHg
Flash Point:	113.9 °C
Solubility:	Insoluble in water and soluble in ethanol
Appearance:	clear yellow liquid
Hazard Symbols:	Xn,N
Risk Codes:	22-36/37/38-20/21/22-52/53
Safety:	36/37/39-26-61
Transport Information:	UN 2433 6.1/PG 3
PSA:	45.82000
LogP:	3.07980

Specification

The IUPAC name of 4-Chloro-3-nitrotoluene is 1-chloro-4-methyl-2-nitrobenzene. With the CAS registry number 89-60-1, it is also named as Benzene, 1-chloro-4-methyl-2-nitro-. The product's categories are Aromatic Hydrocarbons (substituted) & Derivatives; Nitro Compounds; Nitrogen Compounds; Organic Building Blocks. It is clear yellow liquid which is insoluble in water and soluble in ethanol. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.8; (4)ACD/LogD (pH 7.4): 2.8; (5)ACD/BCF (pH 5.5): 78.44; (6)ACD/BCF (pH 7.4): 78.44; (7)ACD/KOC (pH 5.5): 790.17; (8)ACD/KOC (pH 7.4): 790.17; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.57; (13)Molar Refractivity: 42.51 cm³; (14)Molar Volume: 129.5 cm³; (15)Polarizability: 16.85×10^-24 cm³; (16)Surface Tension: 45.4 dyne/cm; (17)Enthalpy of Vaporization: 48.24 kJ/mol; (18)Vapour Pressure: 0.0156 mmHg at 25°C; (19)Exact Mass: 171.008706; (20)MonoIsotopic Mass: 171.008706; (21)Topological Polar Surface Area: 45.8; (22)Heavy Atom Count: 11; (23)Complexity: 157.

Uses of 4-Chloro-3-nitrotoluene: It is used as pharmaceutical intermediate in the production of antipyretic analgesics indomethacin. It also can react with 2-amino-5-methoxy-3-nitro-benzenethiol to get 4-methoxy-2-(4-methyl-2-nitro-phenylsulfanyl)-6-nitro-phenylamine. This reaction needs reagent sodium acetate and solvent ethanol by heating. The reaction time is 4.0 hours. The yield is 60%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. And it is harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 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, gloves and eye/face protection. Avoid release to the environment. Refer to special instructions / safety data sheets.

People can use the following data to convert to the molecule structure.
1. SMILES:O=[N+]([O-])c1cc(ccc1Cl)C
2. InChI:InChI=1/C7H6ClNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
3. InChIKey:NWESJZZPAJGHRZ-UHFFFAOYAA