CAS 4175-78-4 2,5-Dibromothiazole (HCID 312394)

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Basic information

CAS: 4175-78-4
Standard SMILES: Brc1cnc(Br)s1
InChIKey: XIBIQFJKUZZLLX-UHFFFAOYSA-N
Molecular formula: C3HBr2NS
Average molar mass: 242.92 g/mol
Monoisotopic mass: 240.81964423

Names & identifiers

Preferred name: 2,5-Dibromothiazole
IUPAC: 2,5-dibromo-1,3-thiazole
English name: 2,5-Dibromothiazole
Molecular formula: C3HBr2NS
Molecular weight: 242.92

Names & synonyms

2,5-Dibromothiazole4175-78-4Thiazole, 2,5-dibromo-DTXSID40310094RefChem:82781DTXCID50261220628-983-7XIBIQFJKUZZLLX-UHFFFAOYSA-N2,5-Dibromo-1,3-thiazoleMFCD00016891Thiazole,5-dibromo-2,5-Dibromo-thiazole

Show more names

DibromoThiazoleTZ-2BrNSC 2224072,5-Dibromothiazole>Thiazole, 2,5-dibroMo-2,5-Dibromothiazole,97%2,5-DIBROMOTHIAZOLE 95%

NSC222407CHEMBL5208221NSC-222407AC-7553SY0051032,5-Dibromothiazole, 97%BCP344232,5-Dibormothiazole

Database identifiers

CAS: 4175-78-4
PubChem CID: 312394
DTXSID: DTXSID40310094
ChEMBL: CHEMBL5208221
EC Number: 628-983-7
Nikkaji: J103.035C

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 70

Physicochemical properties

Melting point: 45 · 45-49 °C (lit.)
Boiling point: 242.8 · 242.8±13.0 °C(Predicted)
Density: 2.324 · 2.324±0.06 g/cm3(Predicted)
Flash point: 110 °C · 110 °C
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: soluble in Methanol
pka: -0.88 · -0.88±0.10(Predicted)
form: Crystalline Powder
color: White to brown
InChI: InChI=1S/C3HBr2NS/c4-2-1-6-3(5)7-2/h1H
InChIKey: XIBIQFJKUZZLLX-UHFFFAOYSA-N
SMILES: S1C(Br)=CN=C1Br
CAS DataBase Reference: 4175 · 4175-78-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29341000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Harmful
safety_code: 26-36
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

Applications

UsesUsed as a building block in material science.1,2

Uses2,5-Dibromothiazole is used in the preparation of arylthiazolylpiperidine derivatives and analogs for use as survival motor neuron (SMN) protein production modulators.