CAS 118-83-2 5-Chloro-2-nitrobenzotrifluoride (HCID 67052)

Names & identifiers

Preferred name: 5-Chloro-2-nitrobenzotrifluoride
IUPAC: 4-chloro-1-nitro-2-(trifluoromethyl)benzene
English name: 5-Chloro-2-nitrobenzotrifluoride
Molecular formula: C7H3ClF3NO2
Molecular weight: 225.55

Names & synonyms

5-Chloro-2-nitrobenzotrifluoride4-Chloro-1-nitro-2-(trifluoromethyl)benzene2-nitro-5-chlorobenzotrifluorideBenzene, 4-chloro-1-nitro-2-(trifluoromethyl)-5-Chloro-alpha,alpha,alpha-trifluoro-2-nitrotolueneNN9BZF8WYADTXSID301519985-CHLORO-2-NITRO(TRIFLUOROMETHYL)BENZENE4-NITRO-3-TRIFLUOROMETHYL-1-CHLOROBENZENETOLUENE, 5-CHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-RefChem:102333DTXCID4074489

Show more names

5-CHLORO-2-NITRO-TIMTEC-BB SBB0099054-Chloro-1-nitro-2-Regorafenib impurity 1192-nitro-5-fluorotrifluorotoluol5-Chloro-2-Nitrobenzotrifluride5-Chloro-2-nitrobenzotriluoride3-CHLORO-6-NITROBENZOTRIFLUORIDE

TOLUENE, 5-CHLORO-ALPHA,ALPHA,ALPHA-TRIFLUORO-2-NITRO-CFPIGEXZPWTNOR-UHFFFAOYSA-N118-83-2MFCD000072985-chloro-2-nitro-a,a,a-trifluorotolueneUNII-NN9BZF8WYADS-134134-Chloro-1-nitro-2-(trifluoromethyl)benzene #

Database identifiers

CAS: 118-83-2
PubChem CID: 67052
DTXSID: DTXSID30151998
UNII: NN9BZF8WYA
EC Number: 204-280-7
Nikkaji: J141.352J

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 228

Experimental & physicochemical properties

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 21 °C · 21 °C
Boiling point: 222 · 222-224 °C
Density: 1.526 g/mL · 1.526 g/mL at 25 °C(lit.)
vapor pressure: 56 · 56-1013hPa at 130-222.5℃
refractive index: 20 · n20/D 1.499(lit.)
Flash point: 217 °F · 217 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
Specific Gravity: 1.526 · 1.526
color: Light yellow to Yellow to Green
Water Solubility: 168 mg/L · 168 mg/L (20 ºC)
BRN: 1973477 · 1973477
LogP: 3.42 at · 3.42 at 25℃
CAS DataBase Reference: 118 · 118-83-2(CAS DataBase Reference)
FDA UNII: 9 BZF8WYA · NN9BZF8WYA
NIST Chemistry Reference: 5 · 5-Chloro-2-nitrobenzotrifluoride(118-83-2)
Symbol(GHS): 6 · GHS06,GHS07,GHS09
Signal word: Warning
Hazard statements: 301 · H301+H311+H331-H411-H302-H312-H331-H315-H319-H335
Precautionary statements: 264 · P264-P270-P271-P273-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P391-P403+P233-P405-P501-P261-P305+P351+P338-P304+P340-P501a
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-28-36/39-36/37/39-36
RIDADR: 2810 · 2810
WGK Germany: 2 · 2
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29049090 · 29049090
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (14.3%): 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 03-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11764

Hazard Classes and CategoriesAcute Tox. 4 (14.3%)

Safety data

wgk: 2
ridadr: 2810
hs_code: 29049090
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS06,GHS07,GHS09
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-28-36/39-36/37/39-36
hazard_class: 6.1
packing_group: III
Hazard statements: H301+H311+H331-H411-H302-H312-H331-H315-H319-H335
REACH Registrations: Inactive
Precautionary statements: P264-P270-P271-P273-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P391-P403+P233-P405-P501-P261-P305+P351+P338-P304+P340-P501a

Chemistry & industry

Applications · 2 items

Description5-Chloro-2-nitrobenzotrifluoride (5-chloro-2-nitrobenzotrifluoride) is an organic compound that is mainly used in the field of organic synthesis, especially in the pharmaceutical industry as an intermediate for the synthesis of certain drugs.

Uses5-Chloro-2-nitrobenzotrifluoride serves as a reagent for synthesizing 2,6-dimethyl-4-(4-nitro-3-(trifluoromethyl)phenoxy)aniline by reacting with 4-amino-3,5-xylenol[1]. It reacts with hexadecylamine under reflux to produce N-hexadecyl-4-nitro-3-(trifluoromethyl)aniline (Amp-NTA)[2].