CAS 10444-89-0 1,3,4-Thiadiazol-2-amine, 5-(trifluoromethyl)- (HCID 82634)

Names & identifiers

Preferred name: 1,3,4-Thiadiazol-2-amine, 5-(trifluoromethyl)-
IUPAC: 5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
English name: 2-Amino-5-trifluoromethyl-1,3,4-thiadiazole
Molecular formula: C3H2F3N3S
Molecular weight: 169.13

Names & synonyms

10444-89-05-(Trifluoromethyl)-1,3,4-thiadiazol-2-amine2-Amino-5-trifluoromethyl-1,3,4-thiadiazole2-Amino-5-(trifluoromethyl)-1,3,4-thiadiazole1,3,4-Thiadiazol-2-amine, 5-(trifluoromethyl)-EINECS 233-930-2NSC 2316551,3,4-Thiadiazole, 2-amino-5-(trifluoromethyl)-DTXSID4065078RefChem:412393DTXCID4032879233-930-2

Show more names

AKOS B014674AKOS BC-3114BUTTPARK 44\03-71AKOS BBS-000045802-Amino-5-trifluoromethyl-1,3,4-triazole2-Amino-5-trifluormethyl-1,3,4-thiadiazol2-Amino-5-(trifluoromethyl)-1,3,4-thiazole4-thiadiazol-2-amine,5-(trifluoromethyl)-3

MFCD000031095-Trifluoromethyl-[1,3,4]thiadiazol-2-ylamineEN300-31423F3143-00975-(trifluoromethyl)-1,3,4-thiadiazole-2-ylamineNSC231655Maybridge1_003448MLS001004764

Database identifiers

CAS: 10444-89-0
PubChem CID: 82634
DTXSID: DTXSID4065078
ChEMBL: CHEMBL1311331
EC Number: 233-930-2
Nikkaji: J212.400I

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 80 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 127

Experimental & physicochemical properties

Solubility17 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 220 · 220-225 °C
Boiling point: 182.2 · 182.2±50.0 °C(Predicted)
Density: 1.672 · 1.672±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
solubility: 0.25 g/10 · methanol: soluble0.25g/10 mL, clear, colorless
form: powder to crystal
pka: 0.3 · 0.30±0.10(Predicted)
color: White to Almost white
BRN: 513140 · 513140
InChI: InChI=1S/C3H2F3N3S/c4-3(5,6)1-8-9-2(7)10-1/h(H2,7,9)
InChIKey: LTEUXHSAYOSFGQ-UHFFFAOYSA-N
SMILES: S1C(C(F)(F)F)=NN=C1N
CAS DataBase Reference: 10444 · 10444-89-0(CAS DataBase Reference)
EPA Substance Registry System: 1 · 1,3,4-Thiadiazol-2-amine, 5-(trifluoromethyl)- (10444-89-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29349990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,3,4-Thiadiazol-2-amine, 5-(trifluoromethyl)-: INACTIVE

Applications · 1 item

Uses2-Amino-5-trifluoromethyl-1,3,4-thiadiazole was used in the synthesis of:series of 2-sulfonamido/trifluoromethyl-6-(4μ-substituted aryl/heteroaryl)imidazo[2,1-b]-1,3,4-thiadiazole derivatives2-trifluoromethyl/sulfonamido-5,6-diarylsubstituted imidazo[2,1-b]-1,3,4-thiadiazole derivativesbicyclic bridgehead itrogen heterocycles