Basic information
- CAS
320-51-4- Standard SMILES
Nc1ccc(Cl)c(C(F)(F)F)c1- InChIKey
ASPDJZINBYYZRU-UHFFFAOYSA-N- Molecular formula
- C7H5ClF3N
- Average molar mass
- 195.57 g/mol
- Monoisotopic mass
- 195.0062615
Overview
5-amino-2-chlorobenzotrifluoride is a monochlorobenzene that is the 3-trifluoromethyl derivative of 4-chloroaniline. It has a role as an epitope. It is a chloroaniline, a member of monochlorobenzenes and a member of (trifluoromethyl)benzenes.
Names & identifiers
- Preferred name
- 4-Chloro-3-(trifluoromethyl)aniline
- IUPAC
- 4-chloro-3-(trifluoromethyl)aniline
- English name
- 4-Chloro-alpha,alpha,alpha-trifluoro-m-toluidine
- Molecular formula
- C7H5ClF3N
- Molecular weight
- 195.57
Names & synonyms
4-Chloro-3-(trifluoromethyl)aniline5-Amino-2-chlorobenzotrifluoride2-Chloro-5-aminobenzotrifluorideBenzenamine, 4-chloro-3-(trifluoromethyl)-4-Chloro-alpha,alpha,alpha-trifluoro-m-toluidine6-Chloro-3-aminobenzotrifluorideCCRIS 2815EINECS 206-277-6NSC 61405UNII-000N5814MRCHEBI:59245ASPDJZINBYYZRU-UHFFFAOYSA-
Show more names
5-AMINO-2-CHLOROTRIFLUOROTOLUENE4-CHLORO-3-TRIFLUOROMETHYL-PHENYLAMINE4-Chloro-3-(trifluoromethyl)-benzenamineAI-ZA04oro-3-(trifLTIMTEC-BB SBB003592Regofenib impurity 5
NSC-61405000N5814MRDTXSID7059804(4-CHLORO-3-TRIFLUOROMETHYLPHENYL)AMINE4-CHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLUIDINERefChem:98416DTXCID7038442ASPDJZINBYYZRU-UHFFFAOYSA-N
Database identifiers
- CAS
320-51-4- PubChem CID
- 67574
- DTXSID
DTXSID7059804- ChEBI
CHEBI:59245- UNII
- 000N5814MR
- EC Number
- 206-277-6
- Nikkaji
- J149.965C
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 159
Experimental & physicochemical properties
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 35 · 35-37 °C(lit.)
- Boiling point
- 85 °C · 85 °C (3 mmHg)
- Density
- 1.407 · 1.4070 (estimate)
- vapor pressure
- 13 Pa · 13Pa at 25℃
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Crystalline Powder or Low Melting Solid
- pka
- 2.74 · 2.74±0.10(Predicted)
- color
- White to pinkish or slightly orange
- FreezingPoint
- 34 to · 34.0 to 37.0 ℃
- BRN
- 641588 · 641588
- InChI
- 1S/C7H5ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2
- InChIKey
- ASPDJZINBYYZRU-UHFFFAOYSA-N
- SMILES
- Nc1ccc(Cl)c(c1)C(F)(F)F
- LogP
- 2.68 at · 2.68 at 25℃
- CAS DataBase Reference
- 320 · 320-51-4(CAS DataBase Reference)
- FDA UNII
- 0 N5814MR · 000N5814MR
- NIST Chemistry Reference
- 4 · Benzenamine, 4-chloro-3-(trifluoromethyl)-(320-51-4)
- EPA Substance Registry System
- 4 · Benzenamine, 4-chloro-3-(trifluoromethyl)- (320-51-4)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 302 · P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,T,Xn
- Risk Statements
- 36 · 36/37/38-23/24/25-22-36/38-20/21/22
- Safety Statements
- 22 · 22-24/25-45-36-26-36/37
- RIDADR
- 2811 · UN2811
- WGK Germany
- 2 · 2
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29214300 · 29214300
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (78%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 59 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 15-11-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18462
Hazard Classes and CategoriesAcute Tox. 4 (78%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN2811
- hs_code
- 29214300
- risk_code
- 36/37/38-23/24/25-22-36/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T,Xn
- hazard_note
- Irritant
- safety_code
- 22-24/25-45-36-26-36/37
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 4-chloro-3-(trifluoromethyl)-: ACTIVE
Applications
Uses5-Amino-2-chlorobenzotrifluoride is a compound useful in organic synthesis. It also performs a radioprotective activity against ionizing radiations.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: A monochlorobenzene that is the 3-trifluoromethyl derivative of 4-chloroaniline.
Related reactions
201 records
Compound notes
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