Basic information
- Standard SMILES
OB(O)c1cncnc1- InChIKey
HZFPPBMKGYINDF-UHFFFAOYSA-N- Molecular formula
- C4H5BN2O2
- Average molar mass
- 123.91 g/mol
- Monoisotopic mass
- 124.0444078
Names & identifiers
- Preferred name
- (Pyrimidin-5-yl)boronic acid
- IUPAC
- pyrimidin-5-ylboronic acid
- English name
- 5-Pyrimidinylboronic acid
- Molecular formula
- C4H5BN2O2
- Molecular weight
- 123.91
Names & synonyms
(pyrimidin-5-yl)boronic acidRefChem:406921673-929-8109299-78-75-Pyrimidinylboronic acidPyrimidine-5-boronic acidpyrimidin-5-ylboronic acid5-pyrimidineboronic acid5-Pyrimidylboronic AcidMFCD030023665-pyrimidine boronic acid5-Pyrimidinylboronic acid;Pyrimidine-5-boronic acid
Show more names
4-METHYL-1H-IMIDAZOLE-2-CARBALDEHYDECAS:109299-78-7Pyrimidine-5-Boronic5-Pyrimidinylboronic5-PyriMinylbornic acid5-pyrimidine boric acid5-PyrimidinylboronicaciPYRIMIDINYL-5-BORONIC ACID12 Pyrimidine-5-Boronic Acid
pyrimidin-5-boronic acidBORONIC ACID, 5-PYRIMIDINYL-pyrimidin-5-yl boronic acidpyrimidin-5-yl-5-boronic acid5-pyrimidyl-boronic acidpyrimid-5-ylboronic acidpyrimidin-5-ylboronicacidpyrimidine 5-boronic acid
Database identifiers
- CAS
109299-78-7- PubChem CID
- 2795193
- DTXSID
DTXSID70383574- EC Number
- 673-929-8
- Nikkaji
- J1.787.870K
Properties
Computed structural properties
- Topological polar surface area
- 66.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 84.6
Physicochemical properties
- Melting point
- 110 · 110-114 °C
- Boiling point
- 334.7 · 334.7±34.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Soluble in Ether, MeOH, DMSO, THF.
- form
- powder to crystal
- pka
- 5.23 · 5.23±0.10(Predicted)
- color
- White to Orange to Green
- InChI
- InChI=1S/C4H5BN2O2/c8-5(9)4-1-6-3-7-2-4/h1-3,8-9H
- InChIKey
- HZFPPBMKGYINDF-UHFFFAOYSA-N
- SMILES
- B(C1=CN=CN=C1)(O)O
- CAS DataBase Reference
- 109299 · 109299-78-7(CAS DataBase Reference)
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Warning
- Hazard statements
- 301 · H301-H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
- target organs
- Respiratory system
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 22 · 22-26-36/37/39-36
- WGK Germany
- 3 · WGK 3
- HazardClass
- IRRITANT
- HS Code
- 29335990 · 29335990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 77 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 29335990
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS06
- hazard_code
- Xi,Xn
- safety_code
- 22-26-36/37/39-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H301-H315-H319-H335
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Usessuzuki reaction
Uses5-Pyrimidylboronic Acid, is one of the new heteroarylpyrimidine derivatives via Suzuki cross-coupling reactions.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Related reactions
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