Basic information
- CAS
104777-39-1- Standard SMILES
Cc1onc(-c2ccccc2)c1C(=O)CBr- InChIKey
QKOOGOQWNSWJFQ-UHFFFAOYSA-N- Molecular formula
- C12H10BrNO2
- Average molar mass
- 280.12 g/mol
- Monoisotopic mass
- 278.98949066
Names & identifiers
- Preferred name
- 4-(Bromoacetyl)-5-methyl-3-phenylisoxazole
- IUPAC
- 2-bromo-1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethanone
- English name
- 2-Bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethan-1-one
- Molecular formula
- C12H10BrNO2
- Molecular weight
- 280.12
Names & synonyms
4-(bromoacetyl)-5-methyl-3-phenylisoxazoleRefChem:515292622-899-4104777-39-12-bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethan-1-one2-Bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethanone2-bromo-1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethanone2-bromo-1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethan-1-oneMFCD001739024-Bromoacetyl-5-methyl-3-phenylisoxazole2-bromo-1-(5-methyl-3-phenyl-4-isoxazolyl)ethanone4-(bromoacetyl)-5-methyl-3-phenylisoxasole
Show more names
BUTTPARK 43\57-074-(Bromoacetyl)-5-methyl-3-phenylisoxazole 97%Ethanone, 2-bromo-1-(5-methyl-3-phenyl-4-isoxazolyl)-2-BROMO-1-(5-METHYL-3-PHENYLISOXAZOLE-4-YL)ETHAN-1-ONE
Ethanone,2-bromo-1-(5-methyl-3-phenyl-4-isoxazolyl)-SCHEMBL1260319DTXSID00370775QKOOGOQWNSWJFQ-UHFFFAOYSA-NSBB079725AKOS015912103AS-8864CS-0313753
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 253
Physicochemical properties
- Melting point
- 46 °C · 46 °C
- Boiling point
- 402.5 · 402.5±45.0 °C(Predicted)
- Density
- 1.461 · 1.461±0.06 g/cm3(Predicted)
- Flash point
- 110 °C · >110°C
- pka
- -4.52 · -4.52±0.50(Predicted)
- form
- powder
- InChI
- 1S/C12H10BrNO2/c1-8-11(10(15)7-13)12(14-16-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
- InChIKey
- QKOOGOQWNSWJFQ-UHFFFAOYSA-N
- SMILES
- Cc1onc(-c2ccccc2)c1C(=O)CBr
- CAS DataBase Reference
- 104777 · 104777-39-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
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
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 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 2934999090
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers25 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
上海统亚国镁化学试剂有限公司02161303134 13166188125
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
上海尊理加生命科技有限公司021-34045219 13062664914 · [email protected]
Related reactions
26 records
Compound notes
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