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Home> Hot Product Listed 3   > 3-amino-4-chlorobenzotrifluoride
121-50-6 structure

3-amino-4-chlorobenzotrifluoride

Iupac Name:2-chloro-5-(trifluoromethyl)aniline
CAS No.:121-50-6
EINECS(EC#): 204-475-7
Molecular Weight:195.56951
Molecular Formula:C7H5ClF3N (isomer)
Names and Identifiers
Synonyms

2,4,4-Trimethyl-1-pentanol 2-chloro-5-(trifluoromethyl)aniline 4-Chloro-3-Aminobenzotrifluoride 6-Chloro-alpha,alpha,alpha-trifluoro-m-toluidine C.I. 37050

Inchi
InChI=1/C7H5ClF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2
InChkey
VKTTYIXIDXWHKW-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C(C=C1C(F)(F)F)N)Cl
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℃
Solubility
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.
Safety and Handling
Hazard Codes
Xn
Risk Statements
R20/21/22;R36/37/38;R51/53
Safety Statements
S26;S36/37/39;S57;S60
HazardClass
6.1
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,

Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H315 Causes skin irritation

H319 Causes serious eye irritation

H332 Harmful if inhaled

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P332+P313 If skin irritation occurs: Get medical advice/attention.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:195.56951g/mol
  • Molecular Formula:C7H5ClF3N
  • XLogP3-AA:3.1
  • Exact Mass:195.006261
  • Monoisotopic Mass:195.006261
  • Complexity:159
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:26
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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Recommended Suppliers
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-25-83697070
  • Fax:86-25-83453275
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-188-74586545
  • Fax:86-27-83214668
  • Tel:0086-531-58773055
  • Fax:0086-531-58773066
  • Tel:86-21-61723543
  • Fax:86-21-33250189
  • Tel:86-21-61124658
  • Fax:86-21-61294103
  • Tel:86-311-66600578
  • Fax:86-311-66600576
 
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