Home > Compound List > Compound details
320-51-4 molecular structure
click picture or here to close

4-chloro-3-(trifluoromethyl)aniline

ChemBase ID: 6821
Molecular Formular: C7H5ClF3N
Molecular Mass: 195.5695096
Monoisotopic Mass: 195.00626151
SMILES and InChIs

SMILES:
c1(c(ccc(c1)N)Cl)C(F)(F)F
Canonical SMILES:
Nc1ccc(c(c1)C(F)(F)F)Cl
InChI:
InChI=1S/C7H5ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2
InChIKey:
ASPDJZINBYYZRU-UHFFFAOYSA-N

Cite this record

CBID:6821 http://www.chembase.cn/molecule-6821.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-(trifluoromethyl)aniline
IUPAC Traditional name
ACBT
Synonyms
5-Amino-2-chlorobenzotrifluoride
4-Chloro-α,α,α-trifluoro-m-toluidine
5-Amino-2-chlorobenzotrifluoride
4-Chloro-3-(trifluoromethyl)aniline
4-Chloro-3-(trifluoromethyl)-benzenamine
(4-Chloro-3-trifluoromethylphenyl)amine
2-Chloro-5-aminobenzotrifluoride
3-(Trifluoromethyl)-4-chloroaniline
3-Amino-6-chlorobenzotrifluoride
4-Chloro-3-(trifluoromethyl)benzenamine
NSC 61405
4-chloro-3-(trifluoromethyl)aniline
4-Chloro-3-(trifluoromethyl)aniline
5-Amino-2-chlorobenzotrifluoride 97%
4-氯-α,α,α-三氟间甲苯胺
5-氨基-2-氯三氟甲苯
4-氯-3-(三氟甲基)苯胺
5-氨基-2-氯三氟甲苯
CAS Number
320-51-4
EC Number
206-277-6
MDL Number
MFCD00007846
Beilstein Number
641588
PubChem SID
24890881
160970128
PubChem CID
67574

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6256418  LogD (pH = 7.4) 2.626206 
Log P 2.626213  Molar Refractivity 41.5369 cm3
Polarizability 14.6638775 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Orange Low Melting Solid expand Show data source
Melting Point
35-37 °C expand Show data source
35-37 °C(lit.) expand Show data source
35-38°C expand Show data source
36-37°C expand Show data source
36-38°C expand Show data source
Boiling Point
85°C/3mm expand Show data source
85°C/3mm expand Show data source
Flash Point
110°C expand Show data source
134 °C expand Show data source
134°C(273°F) expand Show data source
273.2 °F expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Irritant expand Show data source
TOXIC expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
22-24/25 expand Show data source
26-36/37 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
H331-H302-H312-H315-H319 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥90% (NT) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
ClC6H3(CF3)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A45653 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle