Basic information
- CAS
129112-21-6- Standard SMILES
CCN(CC)C(=O)c1ccccc1B(O)O- InChIKey
TULUDWZVHWOWHZ-UHFFFAOYSA-N- Molecular formula
- C11H16BNO3
- Average molar mass
- 221.06 g/mol
- Monoisotopic mass
- 221.12232377
Names & identifiers
- Preferred name
- (2-(Diethylcarbamoyl)phenyl)boronic acid
- IUPAC
- [2-(diethylcarbamoyl)phenyl]boronic acid
- English name
- 2-(N,N-DIETHYLAMINOCARBONYL)PHENYLBORONIC ACID
- Molecular formula
- C11H16BNO3
- Molecular weight
- 221.06
Names & synonyms
129112-21-6(2-(Diethylcarbamoyl)phenyl)boronic acid[2-(diethylcarbamoyl)phenyl]boronic Acid2-(N,N-Diethylaminocarbonyl)phenylboronic acid2-(Diethylcarbamoyl)benzeneboronic acidMFCD01318988Boronic acid, B-[2-[(diethylamino)carbonyl]phenyl]-2-(diethylcarbamoyl)phenylboronic acidBoronic acid, [2-[(diethylamino)carbonyl]phenyl]-SCHEMBL521053SCHEMBL29956351DTXSID40400580
Show more names
RARECHEM AH PB 0055N,N-Diethyl 2-boronobenzamideN,N-DIETHYL 4-BORONOBENZAMIDE2-(Diethylcarbamoyl)benzeneboronic2-[(Diethylamino)carbonylboronic acid2-(Diethylcarbamoyl)benzeneboronicacid95%2-(N,N-DIETHYLCARBAMOYL)PHENYLBORONIC ACID2-(Diethylcarbamoyl)benzeneboronic acid 95%
TULUDWZVHWOWHZ-UHFFFAOYSA-NBoronic acid, [2-[(diethylamino)carAKOS015838653AB08799(2-(Diethylcarbamoyl)phenyl)boronicacidBS-20632CS-0176000F75048
Properties
Computed structural properties
- Topological polar surface area
- 60.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 231
Physicochemical properties
- Melting point
- 64 · 64-70
- Boiling point
- 432 · 432.0±47.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Sealed in dry,2-8°C
- form
- solid
- pka
- 8.27 · 8.27±0.53(Predicted)
- color
- white
- CAS DataBase Reference
- 129112 · 129112-21-6
- 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
- Hazard Codes
- Xi
- Hazard Note
- Irritant/Keep Cold
- HS Code
- 2931900090 · 2931900090
Safety & regulation
Safety data
- hs_code
- 2931900090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant/Keep Cold
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers27 total
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Related reactions
3 records
Compound notes
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