3-Chloro-4-(trifluoromethyl)aniline
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Basic information
- CAS
445-13-6- Standard SMILES
Nc1ccc(C(F)(F)F)c(Cl)c1- InChIKey
KZAMRRANXJVDCD-UHFFFAOYSA-N- Molecular formula
- C7H5ClF3N
- Average molar mass
- 195.57 g/mol
- Monoisotopic mass
- 195.0062615
Names & identifiers
- Preferred name
- 3-Chloro-4-(trifluoromethyl)aniline
- IUPAC
- 3-chloro-4-(trifluoromethyl)aniline
- English name
- 4-Amino-2-chlorobenzotrifluoride
- Molecular formula
- C7H5ClF3N
- Molecular weight
- 195.57
Names & synonyms
3-Chloro-4-(trifluoromethyl)aniline445-13-63-Chloro-4-trifluoromethylanilineEINECS 207-152-9DTXSID40196198RefChem:499934DTXCID50118689207-152-94-Amino-2-chlorobenzotrifluorideMFCD00278479Benzenamine, 3-chloro-4-(trifluoromethyl)-SCHEMBL439937
Show more names
Sorafenib Impurity 1384-Amino-2-chlorobenzotrifluoride 98+%3-Chloro-4-(trifluoromethyl)benzenamine3-Chloro-4-(trifluoromethyl)aniline,97%[3-chloro-4-(trifluoromethyl)phenyl]amine3-Chloro-4-(trifluoroMethyl)aniline, JRD, 97%4-AMino-2-chlorobenzotrifluoride[3-Chloro-4-(trifluoroMethyl)aniline]
3-chloro-4-trifluoromethyl anilineCL84193-chloro-4-(trifluoromethyl) anilineSCHEMBL28444748SCHEMBL29944898SBB070360AKOS0052562413-Chloro-4-trifluoromethyl-phenylamine
Database identifiers
- CAS
445-13-6- PubChem CID
- 67962
- DTXSID
DTXSID40196198- EC Number
- 207-152-9
- Nikkaji
- J153.395I
Properties
Computed structural propertiesFilling in
- XLogP
- 2.8
- 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
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Boiling point
- 112 · 112-115 °C
- Density
- 1.425 · 1.425±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Keep in dark place,Sealed in dry,2-8°C
- form
- liquid
- pka
- 1.71 · 1.71±0.10(Predicted)
- color
- Faintly hazy khaki
- InChI
- InChI=1S/C7H5ClF3N/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3H,12H2
- InChIKey
- KZAMRRANXJVDCD-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=C(C(F)(F)F)C(Cl)=C1
- CAS DataBase Reference
- 445 · 445-13-6(CAS DataBase Reference)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- 2810
- hs_code
- 2921420090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- hazard_class
- 6.1
- packing_group
- Ⅲ
- Hazard statements
- H302-H312-H315-H319-H331
- Precautionary statements
- P261-P280-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-Chloro-4-trifluoromethylaniline
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
25 records
Compound notes
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