Basic information
- CAS
269409-73-6- Standard SMILES
CC1(C)OB(c2cccc(C(=O)O)c2)OC1(C)C- InChIKey
OPWAPCOSDAFWFB-UHFFFAOYSA-N- Molecular formula
- C13H17BO4
- Average molar mass
- 248.08 g/mol
- Monoisotopic mass
- 248.12198942
Names & identifiers
- Preferred name
- 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
- IUPAC
- 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
- English name
- 3-Carboxyphenylboronic acid pinacol ester
- Molecular formula
- C13H17BO4
- Molecular weight
- 248.08
Names & synonyms
269409-73-63-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acidDTXSID10370423RefChem:274274DTXCID90321458671-852-43-Carboxyphenylboronic acid pinacol ester3-carboxyphenylboronic acid, pinacol esterMFCD034119303-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acidBENZOIC ACID, 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-AKOS015915430
Show more names
CAS:269409-73-62-dioxaborolan-2-yl)benzoic acidTranexamic Acid Impurity 28-13C23-Carboxyphenylboronic acid picol ester3-Carboxybenzeneboronic acid, pinacol ester3-Carboxyphenylboronic acid, pinacol ester - [C2162]3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoicaci
HY-W003049AC-2891AS-22863-BORONOBENZOIC ACID PINACOL ESTERT3162Z1741960619AM20050468SCHEMBL488896
Properties
Computed structural properties
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 324
Physicochemical properties
- Melting point
- 206 · 206-211 °C
- Boiling point
- 395.1 · 395.1±25.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 4.2 · 4.20±0.10(Predicted)
- form
- Powder
- color
- White
- Water Solubility
- Insoluble
- InChI
- InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-9(8-10)11(15)16/h5-8H,1-4H3,(H,15,16)
- InChIKey
- OPWAPCOSDAFWFB-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(B2OC(C)(C)C(C)(C)O2)=C1
- CAS DataBase Reference
- 269409 · 269409-73-6(CAS DataBase Reference)
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- No
- hs_code
- 29310099
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H227
- Precautionary statements
- P210-P280-P264-P301+P312-P403+P235-P501A
Chemistry & industry
Applications
Uses3-Carboxyphenylboronic Acid Pinacol Ester is a biochemical reagent that can be used as a biological material or organic compound for life science related research.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Related reactions
13 records
Compound notes
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