4-Chlor-α,α,α-trifluor-3-nitrotoluol

1-CHLORO-2-NITRO-4-(TRIFLUOROMETHYL)BENZENE · 3-NITRO-4-CHLOROBENZOTRIFLUORIDE · CMNT · MNT-Cl · 4-chloro-1-trifluo · TIMTEC-BB SBB009923 · oro-3-nitrobenzotrifL · Regorafenib impurity 118

https://huagongshe.com/de/chemical/8462

Molekülstruktur von 4-Chlor-α,α,α-trifluor-3-nitrotoluol

Identifikatoren & physikalische Daten

CAS No.	121-17-5
Summenformel	C7H3ClF3NO2
Durchschnittliche Molmasse	225,55 g/mol
Monoisotopische Masse	224,98044068 g/mol
SMILES	O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl
InChIKey	TZGFQIXRVUHDLE-UHFFFAOYSA-N
PubChem CID	8462
ChEMBL	CHEMBL1723690
EC No.	204-451-6
DTXSID	DTXSID2024799
Lokaler Name	4-Chlor-α,α,α-trifluor-3-nitrotoluol

Chemische & physikalische Eigenschaften

XLogP	2,8
Polarare Oberfläche (TPSA)	45,8
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	5
Frei drehbare Bindungen	0
Schwere Atome	14
Formalladung	0
Komplexität	228
Stoffklassen	Nitrogen Compounds -> Nitros, Aromatic
PFAS	PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials Properties	13C nuclear magnetic resonance spectrum
Dichte	1.542 at 59.9 °F (NTP, 1992) - Denser than waterwill sink1.511 g/mL at 25 °C(lit.)
Löslichkeit	Insoluble (NTP, 1992)Chloroform, Methanol (Slightly)
Siedepunkt	432.7 °F at 760 mmHg (NTP, 1992)222 °C(lit.)
Schmelzpunkt	27.5 °F (NTP, 1992)-2 °C
Physical Description	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.Colorless to dark-colored liquid[CAMEO] Yellow liquid
Dampfdruck	10Pa at 25℃
Brechungsindex	n20/D 1.489(lit.)
Flammpunkt	215 °F
Lagerbedingungen	Store below +30°C.
Aggregatzustand	Liquid
Farbe	Clear yellow
BRN	523986
Henry-Konstante	7.2×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI	1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H
InChIKey	TZGFQIXRVUHDLE-UHFFFAOYSA-N
SMILES	[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F
LogP (Verteilungskoeffizient)	3.42
CAS Datenbank	121-17-5(CAS DataBase Reference)
NIST chemische Informationen	Benzene, 1-chloro-2-nitro-4-(trifluoromethyl)-(121-17-5)
EPA chemische Informationen	4-Chloro-3-nitrobenzotrifluoride (121-17-5)

Sicherheit & Vorschriften

DOT Emergency Guidelines
GHS-Einstufung	WarningH302 (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.
Regulatorische Informationen	Status: Active Update: 02-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5781
DOT-Kennzeichnung	Poison
Brandgefahren	Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:· Combustible material: may burn but does not ignite readily.
Gesundheitsgefahren	Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:· Highly toxic, may be fatal if inhaled, ingested or absorbed through skin.
Gefahrenübersicht	A mutagen and mild eye irritantCauses somnolence, tremor, and ataxia in lethal-dose feeding studies of rats[RTECS] A skin, eye, and mucous membrane irritantHighly toxic by inhalation, ingestion, and skin absorption[CAMEO] An irritant[MSDSonline]
DOT-Nummer und Handbuch	2307 152
Reaktive Gruppe	Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile	Organonitrate compounds range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. The aromatic nitro compounds may explode in the presence of a base such as sodium hydroxide or potassium hydroxide even in the presence of water or organic solvents. The explosive tendencies of aromatic nitro compounds are increased by the presence of multiple nitro groups.