Basic information
- Standard SMILES
CC1(C)OB(Cc2ccccc2)OC1(C)C- InChIKey
YCNQPAVKQPLZRS-UHFFFAOYSA-N- Molecular formula
- C13H19BO2
- Average molar mass
- 218.1 g/mol
- Monoisotopic mass
- 218.14781
Names & identifiers
- Preferred name
- 2-Benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- IUPAC
- 2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- English name
- Benzylboronic acid pinacol ester
- Molecular formula
- C13H19BO2
- Molecular weight
- 218.1
Names & synonyms
Show more names
Database identifiers
- CAS
87100-28-5- PubChem CID
- 3864964
- DTXSID
DTXSID801007338- EC Number
- 679-569-8
- Nikkaji
- J1.147.021A
Properties
Computed structural properties
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 228
Physicochemical properties
- Boiling point
- 65 °C0.15 · 65 °C0.15 mm Hg
- Density
- 0.98 g/mL · 0.980 g/mL at 25 °C
- refractive index
- 20 · n20/D 1.490
- Flash point
- 230 °F · >230 °F
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- Water Solubility
- Insoluble in water.
- InChI
- InChI=1S/C13H19BO2/c1-12(2)13(3,4)16-14(15-12)10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3
- InChIKey
- YCNQPAVKQPLZRS-UHFFFAOYSA-N
- SMILES
- O1C(C)(C)C(C)(C)OB1CC1=CC=CC=C1
- CAS DataBase Reference
- 87100 · 87100-28-5(CAS DataBase Reference)
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- PPE
- Eyeshields, Gloves
- Hazard Codes
- Xi
- Safety Statements
- 23 · 23-24/25
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 2931900090 · 2931900090
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.
Warning
H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 3 reports by companies.;There are 2 notifications provided by 2 of 3 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2931900090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 23-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
UsesBenzylboronic acid pinacol ester finds application in Pd (0)-mediated [11 C] carbonylation reaction.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Related reactions
Linked notes
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