4-Nitrobenzotrifluoride - CAS 402-54-0

Name: 4-Nitrobenzotrifluoride
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB024396
Product Name:	4-Nitrobenzotrifluoride
CAS:	402-54-0
Synonyms:	1-nitro-4-(trifluoromethyl)benzene

Technical Data

IUPAC Name:	1-nitro-4-(trifluoromethyl)benzene
Description:	4-Nitrobenzotrifluoride (CAS# 402-54-0) is a useful research chemical.
Molecular Weight:	191.11
Molecular Formula:	C7H4F3NO2
Canonical SMILES:	C1=CC(=CC=C1C(F)(F)F)[N+](=O)[O-]
InChI:	InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H
InChI Key:	XKYLCLMYQDFGKO-UHFFFAOYSA-N
Boiling Point:	81-83 °C (10 mmHg)
Purity:	98 %
Density:	1.417 g/cm³
Appearance:	A thin, oily straw colored liquid with a fishlike odor. may be toxic by ingestion, inhalation and skin absorption. insoluble in water and denser than water. used to make other chemicals.
MDL:	MFCD00007358
LogP:	3.13680

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (11.36%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H330 (97.73%): Fatal if inhaled [Danger Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
JP-2021046434-A	A new method for producing a perfluoroalkylating agent using monohydroperfluoroalkane as a starting material, and a method for producing an aromatic perfluoroalkyl compound using them.	20201207
JP-2021054833-A	A new method for producing a perfluoroalkylating agent using monohydroperfluoroalkane as a starting material, and a method for producing an aromatic perfluoroalkyl compound using them.	20201207
JP-2021054834-A	A new method for producing a perfluoroalkylating agent using monohydroperfluoroalkane as a starting material, and a method for producing an aromatic perfluoroalkyl compound using them.	20201207
CN-111943818-A	Method for preparing 4, 4' -bis (trifluoromethyl) diphenyl ether	20200916
CN-112047817-A	Preparation method of 4, 4' -bis (trifluoromethyl) diphenyl ether	20200916

PMID	Publication Date	Title	Journal
22036315	20120101	Theoretical investigations of α,α,α-trifluoro-3, -p and o-nitrotoluene by means of density functional theory	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
14712031	20040101	Four trifluoromethylnitrobenzene analogues	Acta crystallographica. Section C, Crystal structure communications

Complexity:	191
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	191.01941286
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	191.01941286
Rotatable Bond Count:	0
Topological Polar Surface Area:	45.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5