2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride

HCID 2734678

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Grundinformationen

CAS: 4274-38-8
Standard-SMILES: Cl.Nc1cc(C(F)(F)F)ccc1S
InChIKey: FIAGYDIJZOWVAB-UHFFFAOYSA-N
Summenformel: C7H7ClF3NS
Durchschnittliche Molmasse: 229,65 g/mol
Monoisotopische Masse: 228,99398256

Namen und Bezeichner

Bevorzugter Name: 2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride
IUPAC: 2-amino-4-(trifluoromethyl)benzenethiol;hydrochloride
Englischer Name: 3-Amino-4-mercaptobenzotrifluoride hydrochloride
Summenformel: C7H7ClF3NS
Molmasse: 229.65

Namen und Synonyme

2-Amino-4-(trifluoromethyl)benzenethiol hydrochlorideDTXSID9057898DTXCID0031681RefChem:464229429-560-8628-212-44274-38-83-Amino-4-mercaptobenzotrifluoride hydrochlorideMFCD000426002-amino-4-(trifluoromethyl)benzenethiol;hydrochloride2-amino-4-(trifluoromethyl)benzene-1-thiol hydrochloride2-Amino-4-trifluoromethylthiophenol hydrochloride

Weitere Namen anzeigen

3-AMINO-4-MERCAPTOBENZOTRIFLUORIDE, HCLAT-BTFTIMTEC-BB SBB003287LABOTEST-BB LT00452166Benzocaine Impurity 153-AMINO-4-THIOBENZOTRIFLUORIDE2-AMINO-4-(TRIFLUOROMETHYL)THIOPHENOL, HCL2-MERCAPTO-5-(TRIFLUOROMETHYL)ANILINE, HCL2-Thio-5-(trifluoromethyl)aniline hydrochloride

4-trifluoromethyl-2-aminothiophenol hydrochlorideNSC2772742-amino-4-(trifluoromethyl)benzene-1-thiol, chloride3-Amino-4-mercaptobenzotrifluoride Hydrochloride; 4-Trifluoromethyl-2-aminothiophenol Hydrochloride; 2-Amino-a,a,a-trifluoro-p-toluenethiol Hydrochloride2-Amino-4-(trifluoromethyl)thiophenol hydrochloride9TLU3MX2RW2-AMINO-4-(TRIFLUOROMETHYL)BENZENETHIOL HCLSCHEMBL444567

Datenbank-Bezeichner

CAS: 4274-38-8
PubChem CID: 2734678
DTXSID: DTXSID9057898
ChEMBL: CHEMBL3184064
UNII: 9TLU3MX2RW
EC Number: 429-560-8、628-212-4

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 27 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 159

Physikochemische Eigenschaften

Schmelzpunkt: 196 · 196-198 °C(lit.)
Dichte: 2.46 · 2.46
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
Farbe: White to Off-White
BRN: 4273774 · 4273774
InChI: InChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H
InChIKey: FIAGYDIJZOWVAB-UHFFFAOYSA-N
SMILES: C(F)(F)(F)C1=CC=C(S)C(N)=C1.Cl
CAS Datenbank: 4274 · 4274-38-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)

Danger

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/14090

Hazard Classes and Categories · 3 Einträge

Acute Tox. 4 (97.8%)

Skin corrosion - category 1B

Acute Tox. 4 *

Sicherheitsdaten

wgk: 3
ridadr: UN2811
hs_code: 2930909899
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T
hazard_note: Toxic
safety_code: 26-37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride may be used in the synthesis of 6-trifluoromethyl-4H-1,4-benzothiazines, via condensation and oxidative cyclization with β-di-carbonyl compounds.