Basic information
- CAS
42445-46-5- Standard SMILES
CSc1ccc(C(=O)CBr)cc1- InChIKey
YSSYIJBAPDTSAY-UHFFFAOYSA-N- Molecular formula
- C9H9BrOS
- Average molar mass
- 245.14 g/mol
- Monoisotopic mass
- 243.95574801
Names & identifiers
- Preferred name
- 2-Bromo-1-(4-methylsulfanylphenyl)ethanone
- IUPAC
- 2-bromo-1-(4-methylsulfanylphenyl)ethanone
- English name
- 4-Methylthio-alpha-bromoacetophenone
- Molecular formula
- C9H9BrOS
- Molecular weight
- 245.14
Names & synonyms
42445-46-52-bromo-1-(4-methylsulfanylphenyl)ethanoneDTXSID20372110RefChem:256848DTXCID803231434-(Methylthio)phenacyl bromide2-bromo-1-(4-(methylthio)phenyl)ethanone2-bromo-1-[4-(methylsulfanyl)phenyl]ethan-1-oneMFCD03094708C9H9BrOS2-bromo-1-[4-(methylthio)phenyl]ethanone4-Methylthio-alpha-bromoacetophenone
Show more names
2-Bromo-4'-methylthioacetophenone4''-METHYLTHIO-2-BROMOACETOPHENONE2-Bromo-4'-(methylthio)acetophenone, 2-Bromo-1-[4-(methylsulphanyl)phenyl]ethan-1-one, 4-(Bromoacetyl)thioanisole
4-Methylthiophenacyl bromideEthanone, 2-bromo-1-[4-(methylthio)phenyl]-2-Bromo-4'-(methylthio)acetophenone2-bromo-1-[4-(methylsulfanyl)phenyl]ethanone2-bromo-1-(4-(methylthio)phenyl)ethan-1-oneQV36RZ8HU3SCHEMBL4564502-bromo-1-[4-(methylsulfany
Database identifiers
- CAS
42445-46-5- PubChem CID
- 2737523
- DTXSID
DTXSID20372110
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 153
Physicochemical properties
- Melting point
- 50 · 50~52℃
- form
- crystalline solid
- color
- Faint orange/faint brown
- InChI
- 1S/C9H9BrOS/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
- InChIKey
- YSSYIJBAPDTSAY-UHFFFAOYSA-N
- SMILES
- O=C(CBr)C1=CC=C(SC)C=C1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P264-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501
- WGK Germany
- 3 · WGK 3
- HS Code
- 2930909899 · 2930909899
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hs_code
- 2930909899
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H314
- Precautionary statements
- P260-P264-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers27 total
荟达医药科技(上海)有限公司15173502222 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海皓竹医药科技有限公司18912729622 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
宁波亿诺化学品有限公司86-574-27787657 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
Shanghai Hanhong Scientific Co., Ltd.+undefined17612118332 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
R&D Scientific Inc.
Related reactions
12 records
Compound notes
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