2-[2-(4-Methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane
Basic information
- CAS
608534-31-2- Standard SMILES
Cc1ccc(C=CB2OCCNCCO2)cc1- InChIKey
CPKXHEJAUDGMRT-UHFFFAOYSA-N- Molecular formula
- C13H18BNO2
- Average molar mass
- 231.1 g/mol
- Monoisotopic mass
- 231.143059
Names & identifiers
- Preferred name
- 2-[2-(4-Methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane
- IUPAC
- 2-[2-(4-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane
- English name
- 4-METHYL-BETA-STYRYLBORONIC ACID DIETHANOLAMINE ESTER
- Molecular formula
- C13H18BNO2
- Molecular weight
- 231.1
Names & synonyms
2-[2-(p-tolyl)vinyl]-1,3,6,2-dioxazaborocane(E)-2-(4-methylstyryl)-1,3,6,2-dioxazaborocaneDTXSID80849510DB-0537232-[2-(4-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane2-[2-(4-Methylphenyl)ethen-1-yl]-1,3,6,2-dioxazaborocane2-(4-Methylstyryl)-1,3,6,2-dioxazaborocane4-Methyl-β-styrylboronicaciddiethanolamineester4-methyl-á-styrylboronic acid diethanolamine ester4-METHYL-B-STYRYLBORONIC ACID DIETHANOLAMINE ESTER4-METHYL-SS-STYRYLBORONIC ACID DIETHANOLAMINE ESTER4-METHYL-BETA-STYRYLBORONIC ACID DIETHANOLAMINE ESTER
Show more names
4-Methyl-~-styrylboronic acid diethanolamine ester, 98+%4-Methyl-beta-styrylboronic acid diethanolamine ester, 97%,4-Methyl-β-styrylboronic acid diethanolamine ester, CAS 608534-31-2
Database identifiers
- CAS
608534-31-2- PubChem CID
- 71433643
- DTXSID
DTXSID80849510
Properties
Computed structural properties
- Topological polar surface area
- 30.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 232
Physicochemical properties
- Melting point
- 211 · 211-213°C
- Boiling point
- 328.486 · 328.486±52.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.044 · 1.044±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.103 · 8.103±0.20(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
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
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
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Compound notes
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