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4-Aminobenzotrifluoride structure
4-Aminobenzotrifluoride structure

4-Aminobenzotrifluoride

Iupac Name:4-(trifluoromethyl)aniline
CAS No.:455-14-1
Molecular Weight:161.12445
Introduction: 4-Substituted aniline derivatives exert special hematotoxicity on the red blood cells and induce leukocytosis. View more+
1. Names and Identifiers
1.1 Name
4-Aminobenzotrifluoride
1.2 Synonyms

1-AMINO-4-(TRIFLUOROMETHYL)BENZENE 4-(TRIFLUOROMETHYL)ANILINE 4-AMINO-A,A,A-TRIFLUOROTOLUENE 4-AMINOBENZOTRIFLOURIDE 4-Aminobenzotrifluororide 4-aminotrifluorotoluene 4-trifluoromethylphenylamine A,A,A-TRIFLUORO-P-TOLUIDINE aminobenzotrifluoride EINECS 207-236-5 Leflunomide Impurity 1 MFCD00064396 P-(TRIFLUOROMETHYL)ANILINE P-AMINOBENZOTRIFLUORIDE para-trifluoromethylaniline p-trifluoromethylphenylamine TIMTEC-BB SBB003956 TRIFLUOROMETHYLANILINE α,α,α-Trifluoro-p-toluidine

1.3 CAS No.
455-14-1
1.4 CID
9964
1.5 EINECS(EC#)
207-236-5
1.6 Molecular Formula
C7H6F3N (isomer)
1.7 Inchi
InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2
1.8 InChkey
ODGIMMLDVSWADK-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC(=CC=C1C(F)(F)F)N
1.10 Isomers Smiles
C1=CC(=CC=C1C(F)(F)F)N
2. Properties
3.1 Density
1.296
3.1 Melting point
3-8℃
3.1 Boiling point
83℃ (12 mmHg)
3.1 Refractive index
1.483-1.485
3.1 Flash Point
86℃
3.1 Vapour pressure
0.554mmHg at 25°C
3.1 Precise Quality
161.04500
3.1 PSA
26.02000
3.1 logP
2.86880
3.1 Solubility
<0.1 g/100 mL
3.2 Appearance
Clear yellow liquid.
3.3 Chemical Properties
clear colorless to yellow liquid
3.4 Color/Form
Clear colorless to yellow
3.5 pKa
2.45(at 25℃)
3.6 Water Solubility
<0.1 g/100 mL
3.7 Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
3.8 StorageTemp
Keep in dark place,Inert atmosphere,2-8°C
3. Use and Manufacturing
4.1 Definition
ChEBI: A substituted aniline that is a benzene ring substituted with an amino group at position 1 and a trifluoromethyl group at position 4.
4.2 Usage
4-Substituted aniline derivatives exert special hematotoxicity on the red blood cells and induce leukocytosis.
4. Safety and Handling
5.1 Symbol
GHS06, GHS09
5.1 Hazard Codes
Xn
5.1 Signal Word
Danger
5.1 Risk Statements
R20/21/22;R33;R36/37/38
5.1 Safety Statements
S26;S36/37/39
5.1 Packing Group
III
5.1 Hazard Class
6.1
5.1 Hazard Declaration
H301-H319-H410
5.1 RIDADR
UN 2810 6.1/PG 3
5.1 Caution Statement
P273-P301 + P310-P305 + P351 + P338-P501
5.1 WGK Germany
3
5.1 RTECS
XU9260000
5.1 Safety
Hazard Codes:T,N,Xi,Xn
Risk Statements:25-36-50/53-36/37/38-33-20/21/22
25:Toxic if swallowed
36:Irritating to the eyes
50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment
36/37/38:Irritating to eyes, respiratory system and skin
33:Danger of cumulative effects
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
Safety Statements:26-45-60-61-36/37/39-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
60:This material and/or its container must be disposed of as hazardous waste
61:Avoid release to the environment. Refer to special instructions safety data sheet
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
36:Wear suitable protective clothing
RIDADR:UN 2810 6.1/PG 3
WGK Germany:3
HazardClass:6.1
PackingGroup:III
Hazard Note:Toxic/Irritant
HS Code:29214300
5.2 Specification

clear colorless to yellow liquid
usageEng:4-Substituted aniline derivatives exert special hematotoxicity on the red blood cells and induce leukocytosis.
Safety Statements:26-45-60-61-36/37/39-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
60:This material and/or its container must be disposed of as hazardous waste
61:Avoid release to the environment. Refer to special instructions safety data sheet
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
36:Wear suitable protective clothing
5.3 Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XU9260000
CHEMICAL NAME :
p-Toluidine, alpha,alpha,alpha-trifluoro-
CAS REGISTRY NUMBER :
455-14-1
BEILSTEIN REFERENCE NO. :
1564853
LAST UPDATED :
199709
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C7-H6-F3-N
MOLECULAR WEIGHT :
161.14
WISWESSER LINE NOTATION :
ZR CXFFF

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
101 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
58 mg/kg/3D-I
TOXIC EFFECTS :
Endocrine - changes in spleen weight Blood - changes in bone marrow (not otherwise specified) Blood - changes in erythrocyte (RBC) count

MUTATION DATA

TYPE OF TEST :
Mutation in microorganisms
TEST SYSTEM :
Bacteria - Escherichia coli
DOSE/DURATION :
10 mg/L
REFERENCE :
ENMUDM Environmental Mutagenesis. (New York, NY) V.1-9, 1979-87. For publisher information, see EMMUEG. Volume(issue)/page/year: 5,803,1983
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 3

Specific target organ toxicity \u2013 repeated exposure, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H318 Causes serious eye damage

H331 Toxic if inhaled

H372 Causes damage to organs through prolonged or repeated exposure

H400 Very toxic to aquatic life

H410 Very 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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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

P310 Immediately call a POISON CENTER/doctor/\u2026

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

P311 Call a POISON CENTER/doctor/\u2026

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 BRN
1564853
9.1 Chemical Properties
clear colorless to yellow liquid
9.2 Uses
4-Substituted aniline derivatives exert special hematotoxicity on the red blood cells and induce leukocytosis.
9.3 Uses
4-(Trifluoromethyl)aniline was used in the synthesis of 4-(trialkylmethyl)anilines. It was also used as a synthetic building block.
10. Computational chemical data
  • Molecular Weight:161.12445g/mol
  • Molecular Formula:C7H6F3N
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:161.04523368
  • Monoisotopic Mass:161.04523368
  • Complexity:124
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:26
  • Heavy Atom Count:11
  • 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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