Basic information
- CAS
66033-76-9- Standard SMILES
Cc1noc2ccc(Br)cc12- InChIKey
ITZVIXFFWVROPH-UHFFFAOYSA-N- Molecular formula
- C8H6BrNO
- Average molar mass
- 212.04 g/mol
- Monoisotopic mass
- 210.96327591
Names & identifiers
- Preferred name
- 5-Bromo-3-methyl-1,2-benzoxazole
- IUPAC
- 5-bromo-3-methyl-1,2-benzoxazole
- English name
- 1,2-Benzisoxazole, 5-bromo-3-methyl-
- Molecular formula
- C8H6BrNO
- Molecular weight
- 212.04
Names & synonyms
66033-76-95-BROMO-3-METHYL-1,2-BENZOXAZOLEDTXSID20497019RefChem:301804DTXCID90447829892-989-85-bromo-3-methylbenzo[d]isoxazole5-Bromo-3-methyl-benzo[d]isoxazole1,2-Benzisoxazole, 5-bromo-3-methyl-MFCD086694595-BROMO-3-METHYL-1,2-BENZISOXAZOLESCHEMBL3524236
Show more names
CS-D0883AKOS022976489AS-47459SY1288745-bromo-3-methylbenzo[d]isoxazole, AldrichCPRFT-07618581,2-Benzisoxazole, 5-bromo5-Bromo-3-methylbenzoisoxazole
Database identifiers
- CAS
66033-76-9- PubChem CID
- 12411330
- DTXSID
DTXSID20497019- EC Number
- 892-989-8
- Nikkaji
- J2.823.872J
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 153
Physicochemical properties
- Melting point
- 43 °C · 43 °C(Solv: ethanol (64-17-5))
- Boiling point
- 292.5 · 292.5±20.0 °C(Predicted)
- Density
- 1.606 · 1.606±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- -2.59 · -2.59±0.30(Predicted)
- Appearance
- White to light yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 261 · P261-P280-P305+P351+P338-P304+P340
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H302
- Precautionary statements
- P261-P280-P305+P351+P338-P304+P340
Chemistry & industry
Applications
Uses5-Bromo-3-methyl-1,2-benzisoxazole was an useful reagent in quinoline/isoquinoline analogs preparation and bioavailability of EAAT1 inhibitor UCPH-102.
Upstream & downstream products
Downstream products
Suppliers44 total
上海康恩博医药科技有限公司17510465506 · [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]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
北京炎礼生物科技有限公司18600731423 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [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]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
Young Lively PharminBlock Co.,Ltd18600731423 · [email protected]
Related reactions
3 records
Compound notes
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