2-Chloro-4-trifluoromethylaniline
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Basic information
- CAS
39885-50-2- Standard SMILES
Nc1ccc(C(F)(F)F)cc1Cl- InChIKey
MBBUTABXEITVNY-UHFFFAOYSA-N- Molecular formula
- C7H5ClF3N
- Average molar mass
- 195.57 g/mol
- Monoisotopic mass
- 195.0062615
Overview
2-Chloro-4-(trifluoromethyl)aniline is a member of (trifluoromethyl)benzenes.
Names & identifiers
- Preferred name
- 2-Chloro-4-trifluoromethylaniline
- IUPAC
- 2-chloro-4-(trifluoromethyl)aniline
- English name
- 4-Amino-3-chlorobenzotrifluoride
- Molecular formula
- C7H5ClF3N
- Molecular weight
- 195.57
Names & synonyms
39885-50-22-Chloro-4-trifluoromethylanilineD67KX3WQ3ZDTXSID30192922Cl-TFMARefChem:86274DTXCID70115413254-674-82-Chloro-4-(trifluoromethyl)aniline4-Amino-3-chlorobenzotrifluorideBENZENAMINE, 2-CHLORO-4-(TRIFLUOROMETHYL)-MFCD00042563
Show more names
BUTTPARK 29\06-52TIMTEC-BB SBB0035943-Amino-4-Chlorotrifluorotolue4-AMINO-5-CHLORO-BENZOTRIFLUORIDE4-Amino-3-chlorobenzotrifluoride97%4-Amino-3-chlorobenzotrifluoride 97%4-Amino-3-chlorobenzotrifluoride >
2-chloro-4-(trifluoromethyl)benzenamine2-chloro-4-(trifluoromethyl)phenylaminehaloaniline3-chloro-4-aminobenzotrifluorideEINECS 254-674-8tau-fluvalinate TP22-Chloro-4-trifluoromethyl-phenylamineUNII-D67KX3WQ3Z
Database identifiers
- CAS
39885-50-2- PubChem CID
- 162001
- DTXSID
DTXSID30192922- ChEBI
CHEBI:194659- UNII
- D67KX3WQ3Z
- EC Number
- 254-674-8
- Nikkaji
- J153.392D
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- 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
Physicochemical properties
- Boiling point
- 214 · 214-218 °C(lit.)
- Density
- 1.416 g/mL · 1.4160 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.5030(lit.)
- Flash point
- 218 °F · 218 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- clear liquid
- pka
- 0.82 · 0.82±0.10(Predicted)
- color
- Colorless to Light yellow
- BRN
- 4179703 · 4179703
- InChI
- InChI=1S/C7H5ClF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2
- InChIKey
- MBBUTABXEITVNY-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=C(C(F)(F)F)C=C1Cl
- CAS DataBase Reference
- 39885 · 39885-50-2(CAS DataBase Reference)
- FDA UNII
- 67 KX3WQ3Z · D67KX3WQ3Z
- UNSPSC Code
- 12352100 · 12352100
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
Danger
H301 (85.4%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (85.4%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN2810
- hs_code
- 29039990
- risk_code
- 36/37/38-20/21/22-50-24-20/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS09
- hazard_code
- Xi,Xn,N,T
- hazard_note
- Irritant
- safety_code
- 26-36-36/37/39-23-61-45
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
Chemistry & industry
Applications
Uses4-Amino-3-chlorobenzotrifluoride serves as a starting material for the synthesis of 5-chloro-N-(2-chloro-4-(trifluoromethyl)phenyl)-2-hydroxybenzamide [3].
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: 2-Chloro-4-(trifluoromethyl)aniline is a member of (trifluoromethyl)benzenes.
Related reactions
34 records
Compound notes
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