Basic information
- CAS
859199-06-7- Standard SMILES
CC(=O)c1cc(C)c(Br)s1- InChIKey
KQZYEQHMHCHZKP-UHFFFAOYSA-N- Molecular formula
- C7H7BrOS
- Average molar mass
- 219.1 g/mol
- Monoisotopic mass
- 217.94009794
Names & identifiers
- Preferred name
- 1-(5-Bromo-4-methylthiophen-2-yl)ethan-1-one
- IUPAC
- 1-(5-bromo-4-methylthiophen-2-yl)ethanone
- English name
- 1-(5-Bromo-4-methylthiophen-2-yl)ethanone
- Molecular formula
- C7H7BrOS
- Molecular weight
- 219.1
Names & synonyms
859199-06-71-(5-Bromo-4-methylthiophen-2-yl)ethan-1-oneDTXSID10670319RefChem:225682DTXCID10621068899-647-71-(5-BROMO-4-METHYLTHIOPHEN-2-YL)ETHANONE1-(5-bromo-4-methyl-2-thienyl)ethanoneMFCD11110667Ethanone,1-(5-bromo-4-methyl-2-thienyl)-1-(5-bromo-4-methyl-thiophen-2-yl)-ethanone1-{5-bromo-4-methyl-thiophen-2-yl}-ethanone
Show more names
2-BROMO-3-METHYL-5-ACETYLTHIOPHENERMA-130cheMical additive2-amino-3-bromothiophenol2-amino-5-fluorothiophenolEthyl 3-methyl-4-oxobut-2-enoate
3-[4-(TrifluoromethySCHEMBL45690Benzyl-2-nitro-o-tolyl ether2-cynao-5-aminobenzotriflurideKQZYEQHMHCHZKP-UHFFFAOYSA-NAKOS016000366DS-5428SY117456
Database identifiers
- CAS
859199-06-7- PubChem CID
- 45480353
- DTXSID
DTXSID10670319
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 149
Physicochemical properties
- Melting point
- 63 · 63-67 °C
- Boiling point
- 299 · 299 ºC
- Density
- 1.533 · 1.533
- Flash point
- 134 · 134 ºC
- storage temp.
- -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
- Appearance
- Yellow to orange Solid
- InChI
- InChI=1S/C7H7BrOS/c1-4-3-6(5(2)9)10-7(4)8/h3H,1-2H3
- InChIKey
- KQZYEQHMHCHZKP-UHFFFAOYSA-N
- SMILES
- C(=O)(C1SC(Br)=C(C)C=1)C
- CAS DataBase Reference
- 859199 · 859199-06-7(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- REACH Registrations
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: 1-(5-bromo-4-methylthiophen-2-yl)ethan-1-one (EC: 899-647-7)
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses1-(5-Bromo-4-methylthiophen-2-yl)ethanone is an important intermediate in the synthesis of retinoic acid, isotretinoin and acitretin; it can also be used in organic synthesis and synthesis of chiral drugs. As an intermediate, it can be used in the production of agrochemicals imidacloprid and acetamiprid, and pharmaceuticals. At the same time, it is also the intermediate material of pioglitazone mainly used for the treatment of type II diabetes.
Suppliers100 total
Hangzhou Milon Pharmatech Co.,Ltd.+86-18083715844 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
济南诚汇双达生物有限公司053158897070 15550412551
上海华恩医药科技有限公司+86-13681955282 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
武汉欣扬瑞和化学科技有限公司18171205315; 18171205315 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海泰矶林实业有限公司02150630626 17717886015 · [email protected]
Related reactions
12 records
Compound notes
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