Basic information
- CAS
929000-14-6- Standard SMILES
COC(=O)c1cc(Br)ccc1SC- InChIKey
AUJZLQVDLUTYLJ-UHFFFAOYSA-N- Molecular formula
- C9H9BrO2S
- Average molar mass
- 261.14 g/mol
- Monoisotopic mass
- 259.95066
Names & identifiers
- Preferred name
- Methyl 5-bromo-2-(methylthio)benzoate
- IUPAC
- methyl 5-bromo-2-methylsulfanylbenzoate
- English name
- Methyl 5-bromo-2-methylthiobenzoate
- Molecular formula
- C9H9BrO2S
- Molecular weight
- 261.14
Names & synonyms
Methyl 5-bromo-2-(methylthio)benzoate929000-14-6methyl 5-bromo-2-methylsulfanylbenzoateMFCD09258758methyl 5-bromo-2-(methylsulfanyl)benzoateSCHEMBL424811DTXSID40650321Methyl5-bromo-2-(methylthio)benzoateAKOS015834748SCHEMBL30585323AS-43727DA-00709
Show more names
Methyl5-bromo-2-(methylthio)benzoate96%Benzoic acid, 5-bromo-2-(methylthio)-, methyl ester
F334604
Database identifiers
- CAS
929000-14-6- PubChem CID
- 26966744
- DTXSID
DTXSID40650321
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Boiling point
- 315.9 · 315.9±32.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 2916399090 · 2916399090
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
- hs_code
- 2916399090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers21 total
上海康恩博医药科技有限公司17510465506 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
常州稀亚生物科技有限公司13775267187
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
安徽合诺生物科技有限公司18455579438
吉林中科研伸科技有限公司18143011203 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
Related reactions
2 records
Compound notes
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