2-Amino-5-bromo-1,3,4-thiadiazole

HCID 3650883

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Basic information

CAS: 37566-39-5
Standard SMILES: Nc1nnc(Br)s1
InChIKey: GLYQQFBHCFPEEU-UHFFFAOYSA-N
Molecular formula: C2H2BrN3S
Average molar mass: 180.03 g/mol
Monoisotopic mass: 178.91528016

Names & identifiers

Preferred name: 2-Amino-5-bromo-1,3,4-thiadiazole
IUPAC: 5-bromo-1,3,4-thiadiazol-2-amine
English name: 2-AMINO-5-BROMO-[1,3,4]THIADIAZOLE
Molecular formula: C2H2BrN3S
Molecular weight: 180.03

Names & synonyms

2-AMINO-5-BROMO-1,3,4-THIADIAZOLERefChem:464495625-517-437566-39-55-bromo-1,3,4-thiadiazol-2-amine5-BROMO-1,3,4-THIADIAZOL-2-YLAMINE2-Amino-5-Bromo-[1,3,4]Thiadiazole1,3,4-Thiadiazol-2-amine, 5-bromo-MFCD004643255-Bromo-[1,3,4]thiadiazol-2-ylamineC2H2BrN3SDTXSID90394667

Show more names

TOSLAB 5874Bromo-1,3,4-thiadiazol-2-amine2-Amino-5-bromo-1,3,4-thiadiazoL2-amino-4-bromo-1,3,4-thiadiazole2-amino-5-bromo-1,2,3-thiadiazole5-bromo-2-amino-1,3,4-thiadiazole

5-bromo-1,3,4-thiadiazole-2-aminSTK713062AKOS0002658415-bromo-1,3,4-thiadiazole-2-ylamineAC-231175-bromo-1,3,4-thiadiazole-2-amineAM20090605A823761

Database identifiers

CAS: 37566-39-5
PubChem CID: 3650883
DTXSID: DTXSID90394667
EC Number: 625-517-4
Nikkaji: J2.227.680H

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 80 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 70

Physicochemical properties

Melting point: 178 · 178-182 °C (dec.)
Boiling point: 314.1 · 314.1±25.0 °C(Predicted)
Density: 2.147 · 2.147
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 1.76 · 1.76±0.10(Predicted)
form: powder
color: Beige
InChI: InChI=1S/C2H2BrN3S/c3-1-5-6-2(4)7-1/h(H2,4,6)
InChIKey: GLYQQFBHCFPEEU-UHFFFAOYSA-N
SMILES: S1C(Br)=NN=C1N
CAS DataBase Reference: 37566 · 37566-39-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H319-H332
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22-36
Safety Statements: 22 · 22-36/37/39
WGK Germany: 2 · 2
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090
Storage Class: 13 · 13 - Non Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 2
hs_code: 2934999090
risk_code: 20/21/22-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-36/37/39
hazard_class: IRRITANT
Storage Class: 13 - Non Combustible Solids
Hazard statements: H302-H312-H319-H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2-Amino-5-bromo-1,3,4-thiadiazole can be used:As the key building block for the synthesis of myriad of thiadiazolo[3,2-α]pyrimidin-7-ones which have diverse biological activities.For the synthesis of 2-bromoimidazo[2,1-b][1,3,4]thiadiazoles by reacting with α-bromo ketones.