Basic information
- CAS
62176-40-3- Standard SMILES
CSc1ccc(Br)cc1C(=O)O- InChIKey
JRDNZLIFVSCBHM-UHFFFAOYSA-N- Molecular formula
- C8H7BrO2S
- Average molar mass
- 247.11 g/mol
- Monoisotopic mass
- 245.93501
Names & identifiers
- Preferred name
- 5-Bromo-2-(methylsulfanyl)benzoic acid
- IUPAC
- 5-bromo-2-methylsulfanylbenzoic acid
- English name
- 5-BROMO-2-(METHYLTHIO)BENZOIC ACID
- Molecular formula
- C8H7BrO2S
- Molecular weight
- 247.11
Names & synonyms
62176-40-35-BROMO-2-(METHYLSULFANYL)BENZOIC ACID5-Bromo-2-(methylthio)benzoic acidBenzoic acid, 5-bromo-2-(methylthio)-5-bromo-2-methylsulfanylbenzoic acidMFCD027292495-bromo-2-methylsulfanyl-benzoic AcidSCHEMBL11770114DTXSID40404482MCA17640AKOS024113418CS-0204708
Show more names
EN300-4256072Z1269196188
Database identifiers
- CAS
62176-40-3- PubChem CID
- 4580490
- DTXSID
DTXSID40404482- EC Number
- 126-420-5
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 174
Physicochemical properties
- Melting point
- 204.8 · 204.8-206.7 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- Boiling point
- 344.5 · 344.5±37.0 °C(Predicted)
- Density
- 1.71 · 1.71±0.1 g/cm3(Predicted)
- pka
- 3.28 · 3.28±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- 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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers6 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
南京代盟化工有限公司02566880956 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
南京世洲生物科技有限公司18351873721 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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