Related Searches: 3-amino-4-chlorobenzotrifluoride, 2-amino-5-chlorobenzotrifluoride, 3-Amino-4-methylpyridine, 4-Amino-3-nitrophenol, 3-Amino-4-pyrazolecarbonitrile, View all

3-amino-4-chlorobenzotrifluoride(CAS No. 121-50-6)

3-amino-4-chlorobenzotrifluoride C7H5ClF3N (cas 121-50-6) Molecular Structure

121-50-6 Structure

Identification and Related Records

【Name】
3-amino-4-chlorobenzotrifluoride
【Iupac name】
2-chloro-5-(trifluoromethyl)aniline
【CAS Registry number】
121-50-6
【Synonyms】
6-Chloro-alpha,alpha,alpha-trifluoro-m-toluidine
C.I. 37050
2-Chloro-5-(trifluoromethyl)aniline
2,4,4-Trimethyl-1-pentanol
4-Chloro-3-Aminobenzotrifluoride
2-chloro-5-(trifluoromethyl)aniline
【EINECS(EC#)】
204-475-7
【Molecular Formula】
C7H5ClF3N (Products with the same molecular formula)
【Molecular Weight】
195.57
【Inchi】
InChI=1/C7H5ClF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2
【InChIKey】
VKTTYIXIDXWHKW-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=C(C=C1C(F)(F)F)N)Cl
【MOL File】
121-50-6.mol

Chemical and Physical Properties

【Appearance】
clear colorless to light yellow liquid
【Density】
1.428
【Melting Point】
10℃
【Boiling Point】
82-83℃ (9 mmHg)
【Vapour】
0.219mmHg at 25°C
【Refractive Index】
1.498-1.5
【Flash Point】
75℃
【Water】
11 g/L (60℃)
【Solubilities】
11 g/L (60 oC)
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29214300
【Storage temp】
Keep away from sources of ignition. Store in a cool, dry place. Do not store in direct sunlight. Store in a tightly closed container.
【Computed Properties】
Molecular Weight:195.56951 [g/mol]
Molecular Formula:C7H5ClF3N
XLogP3:3.1
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:0
Exact Mass:195.006261
MonoIsotopic Mass:195.006261
Topological Polar Surface Area:26
Heavy Atom Count:12
Formal Charge:0
Complexity:159
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R20/21/22;R36/37/38;R51/53
【Safety Statements 】
S26;S36/37/39;S57;S60
【HazardClass】
6.1
【Hazard Note】

Irritant

【PackingGroup 】
III
【Transport】
UN 2810
【Specification】

The IUPAC name of 3-Amino-4-Chlorobenzotrifluoride is 2-chloro-5-(trifluoromethyl)aniline. With the CAS registry number 121-50-6, it is also named as 6-Chloro-alpha,alpha,alpha-trifluoro-m-toluidine. The product's categories are trifluoromethylbenzene serise; amines; blocks; fluoro compounds; aromatic halides (substituted); aniline; miscellaneous. It is clear colorless to light yellow liquid which is moderate toxic and flammable. 3-Amino-4-Chlorobenzotrifluoride will produce toxic nitrogen oxide, chloride and fluoride fumes when buring. In addition, the storage environment should be ventilate, low-temperature and dry. Furthermore, it is used as intermediates of medicine and pesticide.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.44; (4)ACD/LogD (pH 7.4): 3.44; (5)ACD/BCF (pH 5.5): 240.5; (6)ACD/BCF (pH 7.4): 240.52; (7)ACD/KOC (pH 5.5): 1761.98; (8)ACD/KOC (pH 7.4): 1762.13; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.5; (13)Molar Refractivity: 40.36 cm3; (14)Molar Volume: 137.1 cm3; (15)Polarizability: 16×10-24 cm3; (16)Surface Tension: 31.9 dyne/cm; (17)Enthalpy of Vaporization: 44.42 kJ/mol; (18)Vapour Pressure: 0.219 mmHg at 25°C; (19)Exact Mass: 195.006261; (20)MonoIsotopic Mass: 195.006261; (21)Topological Polar Surface Area: 26; (22)Heavy Atom Count: 12; (23)Complexity: 159.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed.?And it is also irritating to eyes, respiratory system and skin.?In addition, 3-Amino-4-Chlorobenzotrifluoride is?toxic 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.?Use appropriate container to avoid environmental contamination.?This material and its container must be disposed of as hazardous waste.

People can use the following data to convert to the molecule structure.?
1. SMILES: Clc1ccc(cc1N)C(F)(F)F;
2.?InChI: InChI=1/C7H5ClF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2.

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 100mg/kg (100mg/kg) ? National Technical Information Service. Vol. AD277-689,

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