Basic information
- CAS
54045-76-0- Standard SMILES
O=C(O)c1cnc(Br)s1- InChIKey
BESGTWHUMYHYEQ-UHFFFAOYSA-N- Molecular formula
- C4H2BrNO2S
- Average molar mass
- 208.04 g/mol
- Monoisotopic mass
- 206.8989614
Names & identifiers
- Preferred name
- 2-Bromothiazole-5-carboxylic acid
- IUPAC
- 2-bromo-1,3-thiazole-5-carboxylic acid
- English name
- 2-Bromo-5-thiazolecarboxylic acid
- Molecular formula
- C4H2BrNO2S
- Molecular weight
- 208.03
Names & synonyms
2-Bromothiazole-5-carboxylic acidRefChem:467328626-804-754045-76-02-Bromo-5-thiazolecarboxylic acid2-bromo-1,3-thiazole-5-carboxylic Acid5-Thiazolecarboxylic acid, 2-bromo-MFCD041157302-Bromo-5-thiazolecarboxylicacid2-bromo-thiazole-5-carboxylic acidDTXSID80376811CS-D0331
Show more names
RARECHEM AL BE 14352-BROMOTHAIZOLE-5-CARBOXYLIC ACID2-BROMO-5-THLAZOLECARBOXYLIC ACID5-Thiazolecarboxylicacid, 2-broMo-2-Bromothiazole-5-carboxylicacid,97%2-Bromothiazole-5-carboxylic Acid >2-Bromothiazole-5-carboxylic acid 97%
BBL010885CL2509STK651471AKOS005257210AC-3604FS-1427HY-33287EN300-102252
Database identifiers
- CAS
54045-76-0- PubChem CID
- 2763210
- DTXSID
DTXSID80376811- EC Number
- 626-804-7
- Nikkaji
- J2.978.027G
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 132
Physicochemical properties
- Melting point
- 182 °C · 182 °C (dec.)
- Boiling point
- 350 · 350.0±15.0 °C(Predicted)
- Density
- 2.062 · 2.062±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 2.52 · 2.52±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to off-white
- InChI
- InChI=1S/C4H2BrNO2S/c5-4-6-1-2(9-4)3(7)8/h1H,(H,7,8)
- InChIKey
- BESGTWHUMYHYEQ-UHFFFAOYSA-N
- SMILES
- S1C(C(O)=O)=CN=C1Br
- CAS DataBase Reference
- 54045 · 54045-76-0(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (14.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+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 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (14.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 29341000
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317-H315-H319-H335
- Hazard Classifications
- Skin Sens. 1
- Precautionary statements
- P280-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses2-Bromothiazole-5-carboxylic acid is used as a reagent to synthesize azole-based protein kinase B inhibitors, some of which have anti-cancer properties.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Ark Pharm, Inc.847-367-3680 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Related reactions
39 records
Compound notes
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