Basic information
- CAS
20493-60-1- Standard SMILES
Cc1cc(Br)sn1- InChIKey
XSVSPKKXQGNHMD-UHFFFAOYSA-N- Molecular formula
- C4H4BrNS
- Average molar mass
- 178.05 g/mol
- Monoisotopic mass
- 176.92478223
Names & identifiers
- Preferred name
- 5-Bromo-3-methylisothiazole
- IUPAC
- 5-bromo-3-methyl-1,2-thiazole
- English name
- 5-BROMO-3-METHYL-ISOTHIAZOLE
- Molecular formula
- C4H4BrNS
- Molecular weight
- 178.05
Names & synonyms
5-Bromo-3-methylisothiazole20493-60-1Isothiazole, 5-bromo-3-methyl-DTXSID70344988RefChem:102162DTXCID00296062XSVSPKKXQGNHMD-UHFFFAOYSA-N5-Bromo-3-methyl-isothiazole5-bromo-3-methyl-1,2-thiazoleMFCD01318949SCHEMBL2028343AKOS006282032
Show more names
5-bromo-3-methyl-isothiazole - [B84553]
AS-5512SB35198SodiumPerborateMonohydrate5-bromo-3-methyl-isothiazoSBB089357SY022791DB-006982CS-0136608
Database identifiers
- CAS
20493-60-1- PubChem CID
- 600959
- DTXSID
DTXSID70344988- EC Number
- 692-213-6
- Nikkaji
- J139.730C
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 68.7
Physicochemical properties
- Boiling point
- 72 ℃ · 72℃ (13 Torr)
- Density
- 1.702 · 1.702±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.19 · 3.19±0.10(Predicted)
- form
- oil
- color
- Brown
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- HazardClass
- IRRITANT
- HS Code
- 2934999090 · 2934999090
Safety & regulation
GHS classification
GHS Classification
Danger
H227 (50%): Combustible liquid [Warning Flammable liquids]
P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 4 (50%)
Safety data
- hs_code
- 2934999090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_class
- IRRITANT
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses5-Bromo-3-methyl-isothiazole is a reagent used in the synthesis of bioisotere derivatives as new MMP12 inhibitors which play a role in aneurysm occurrence. Also used to synthesize γ-secratase modulators.
Upstream & downstream products
Downstream products
Suppliers57 total
上海康恩博医药科技有限公司17510465506 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
南京修合医药科技有限公司19848384152 · [email protected]
上海爱孜康医药研究有限公司18721109360 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Related reactions
27 records
Compound notes
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