4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene

HCID 8462

Basic information

CAS
121-17-5
Standard SMILES
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl
InChIKey
TZGFQIXRVUHDLE-UHFFFAOYSA-N
Molecular formula
C7H3ClF3NO2
Average molar mass
225.55 g/mol
Monoisotopic mass
224.98044068

Overview

3-nitro-4-chlorobenzotrifluoride appears as a colorless to dark-colored liquid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.

Names & identifiers

Preferred name
4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene
IUPAC
1-chloro-2-nitro-4-(trifluoromethyl)benzene
English name
4-Chloro-3-nitrobenzotrifluoride
Molecular formula
C7H3ClF3NO2
Molecular weight
225.55

Names & synonyms

Benzene, 1-chloro-2-nitro-4-(trifluoromethyl)-4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotolueneRefChem:984474-CHLORO-3-NITROBENZOTRIFLUORIDE121-17-51-Chloro-2-nitro-4-(trifluoromethyl)benzene3-Nitro-4-chlorobenzotrifluoride2-Chloro-5-(trifluoromethyl)nitrobenzene2-Nitro-4-trifluoromethylchlorobenzeneCMNT3-Nitro-4-chlorotrifluoromethylbenzene4-Chloro-3-nitro-a,a,a-trifluorotoluene
Show more names
MNT-Cl4-chloro-1-trifluoTIMTEC-BB SBB009923oro-3-nitrobenzotrifLRegorafenib impurity 118Chloro-3-nitrobenzotrifluor4-chloro-3-nitro-benzotrifluorid
4-Chloro-3-nitrobenzylidyne fluoride4-Chloro-3-nitro-1-(trifluoromethyl)benzene4-Chloro-3-nitro-alpha,alpha,alpha-trifluorotolueneNSC 8760Benzotrifluoride, 4-chloro-3-nitro-2-Chloro-5-trifluoromethylnitrobenzeneDTXSID2024799MFCD00007084

Database identifiers

CAS
121-17-5
PubChem CID
8462
DTXSID
DTXSID2024799
ChEMBL
CHEMBL1723690
UNII
82344306TN
EC Number
204-451-6
Nikkaji
J3.255G

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
45.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
0
Heavy atoms
14

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Density1.542 at 59.9 °F (NTP, 1992) - Denser than water; will sink
SolubilityInsoluble (NTP, 1992)
Boiling Point432.7 °F at 760 mmHg (NTP, 1992)

Physicochemical properties

Melting point
-2 °C · -2 °C
Boiling point
222 °C · 222 °C(lit.)
Density
1.511 g/mL · 1.511 g/mL at 25 °C(lit.)
vapor pressure
10 Pa · 10Pa at 25℃
refractive index
20 · n20/D 1.489(lit.)
Flash point
215 °F · 215 °F

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (96.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 53 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 02-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5781
DOT LabelPoison
Fire Hazards · 2 items

Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:

· Combustible material: may burn but does not ignite readily.

Health Hazards · 2 items

Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:

· Highly toxic, may be fatal if inhaled, ingested or absorbed through skin.

Hazards Summary · 1 item

A mutagen and mild eye irritant; Causes somnolence, tremor, and ataxia in lethal-dose feeding studies of rats; [RTECS] A skin, eye, and mucous membrane irritant; Highly toxic by inhalation, ingestion, and skin absorption; [CAMEO] An irritant; [MSDSonline]

DOT ID and Guide2307 152

Safety & protection

Fire FightingExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Accidental Release Measures · 2 items

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2 items

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

General First Aid:

Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Nonfire Spill ResponseExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Isolation and Evacuation · 2 items

Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:

Immediate precautionary measure

Toxicology

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Non-Human Toxicity Excerpts3-NITRO-4-CHLORO-BENZOTRIFLUORIDE NOT MUTAGENIC IN AMES TEST; NEGATIVE IN 8-AG RESISTANCE TEST.
RAIS Toxicity Values · 2 items

0.0001

PPRTV Current

EPA Provisional Peer-Reviewed Toxicity Values · 4 items

3-nitro-4-Chlorobenzotrifluoride

PDF Document

Inadequate information to assess carcinogenic potential

2012

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
2
tsca
TSCA listed
rtecs
XS9140000
ridadr
UN 2307
hs_code
29049085

Chemistry & industry

Uses & manufacturing

Uses · 2 items

Used as a chemical intermediate for herbicides; Not commercially produced in the US; [HSDB]

CHEM INT FOR HERBICIDES, EG, FLUORODIFEN

U.S. Exports · 2 items

(1977) No Data

(1979) No Data

U.S. Imports · 2 items

(1977) No Data

(1979) No Data

U.S. Production · 2 items

(1978) PROBABLY GREATER THAN 2.27X10+6 GRAMS

(1979) NOT PRODUCED COMMERCIALLY IN US

Methods of ManufacturingREACTION OF 4-CHLOROBENZOTRICHLORIDE WITH ANHYDROUS HYDROGEN FLUORIDE UNDER ATMOSPHERIC OR HIGH PRESSURE CONDITIONS, FOLLOWED BY NITRATION OF THE RESULTING 4-CHLOROBENZOTRIFLUORIDE
General Manufacturing InformationBenzene, 1-chloro-2-nitro-4-(trifluoromethyl)-: ACTIVE
Applications · 3 items

Uses4-Chloro-3-nitrobenzotrifluoride is used as a chemical intermediate for herbicides.

Uses4-Chloro-3-nitrobenzotrifluoride is a chemical reagent used in chemical synthesis such as trifluoromethoxylated aniline derivatives.

General Description4-Chloro-3-nitrobenzotrifluoride is a colorless to dark-colored liquid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.

Suppliers41 total

上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
上海莉凯化工技术有限公司16628776521 · [email protected]
山东德信精细化工有限公司18553366272
宁太化工(山东)有限公司15314216173
山东玖玥生物科技有限公司18853316981

Related reactions

130 records

Compound notes

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