4-Chlor-α,α,α-trifluor-3-nitrotoluol

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

HCID 8462CAS 121-17-5

Grundinformationen

Standard-SMILES
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl
InChIKey
TZGFQIXRVUHDLE-UHFFFAOYSA-N
Summenformel
C7H3ClF3NO2
Durchschnittliche Molmasse
225,55 g/mol
Monoisotopische Masse
224,98044068

Überblick

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.

Namen und Bezeichner

Bevorzugter Name
4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene
IUPAC
1-chloro-2-nitro-4-(trifluoromethyl)benzene
Lokaler Name
4-Chlor-α,α,α-trifluor-3-nitrotoluol
Englischer Name
4-Chloro-3-nitrobenzotrifluoride
Summenformel
C7H3ClF3NO2
Molmasse
225.55

Namen und Synonyme

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
Weitere Namen anzeigen
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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,8
Polarare Oberfläche (TPSA)
45,8 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
5
Frei drehbare Bindungen
0
Schwere Atome
14

Experimentelle und physikochemische Eigenschaften

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)

Physikochemische Eigenschaften

Schmelzpunkt
-2 °C · -2 °C
Siedepunkt
222 °C · 222 °C(lit.)
Dichte
1.511 g/mL · 1.511 g/mL at 25 °C(lit.)
Dampfdruck
10 Pa · 10Pa at 25℃
Brechungsindex
20 · n20/D 1.489(lit.)
Flammpunkt
215 °F · 215 °F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

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

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

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

Health Hazards · 2 Einträge

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

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

Hazards Summary · 1 Eintrag

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

Sicherheit und Schutzausrüstung

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

· 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 Einträge

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 Einträge

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

Immediate precautionary measure

Toxikologische Informationen

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 Einträge

0.0001

PPRTV Current

EPA Provisional Peer-Reviewed Toxicity Values · 4 Einträge

3-nitro-4-Chlorobenzotrifluoride

PDF Document

Inadequate information to assess carcinogenic potential

2012

Sicherheitsdaten

wgk
2
tsca
TSCA listed
ridadr
UN 2307
hs_code
29049085
RTECS-Nr.
XS9140000
risk_code
22-36/37/38-20/21/22

Chemie und Industrie

Verwendung und Herstellung

Uses · 2 Einträge

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

CHEM INT FOR HERBICIDES, EG, FLUORODIFEN

U.S. Exports · 2 Einträge

(1977) No Data

(1979) No Data

U.S. Imports · 2 Einträge

(1977) No Data

(1979) No Data

U.S. Production · 2 Einträge

(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

Anbieter41 Anbieter

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

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