Basic information
- Standard SMILES
O=C(O)c1cccc(B(O)O)c1- InChIKey
DBVFWZMQJQMJCB-UHFFFAOYSA-N- Molecular formula
- C7H7BO4
- Average molar mass
- 165.94 g/mol
Names & identifiers
- Preferred name
- 3-Carboxyphenylboronic acid
- IUPAC
- 3-boronobenzoic acid
- English name
- 3-Carboxyphenylboronic acid
- Molecular formula
- C7H7BO4
- Molecular weight
- 165.94
Names & synonyms
3-Carboxyphenylboronic acid25487-66-53-Boronobenzoic acidBenzoic acid, 3-borono-m-Carboxyphenylboronic acid5A7RY3TA6NRefChem:1067543DTXCID101376607607-734-6DTXSID209483743-(dihydroxyboranyl)benzoic acid3-Carboxybenzeneboronic Acid
Show more names
m-carboxybenzeneboronicacidAKOS BRN-0007"25487-66-5 "3-CarboxyphenyL3-borono-benzoicaciRARECHEM AH PB 0148m-borono-benzoicaci3-Carboxyphenylboron
MFCD000368333-(dihydroxyborane)benzoic acid3-(DIHYDROXYBORYL)BENZOIC ACID3-borono-benzoic acid3-carboxyphenyboronic acid3-(carboxy)phenylboronic acidCHEMBL421765AB01578
Database identifiers
- CAS
25487-66-5- PubChem CID
- 2733957
- ChEMBL
CHEMBL421765- UNII
- 5A7RY3TA6N
- EC Number
- 607-734-6
- Nikkaji
- J54.861H
Properties
Computed structural properties
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Melting point
- 243 · 243-247 °C (lit.)
- Boiling point
- 434.5 · 434.5±47.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- pka
- 4.21 · 4.21±0.10(Predicted)
- form
- Crystalline Powder
- color
- Off-white
- Water Solubility
- 2.5 g/100 · 2.5 g/100 mL
- BRN
- 2967400 · 2967400
- InChI
- InChI=1S/C7H7BO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H,9,10)
- InChIKey
- DBVFWZMQJQMJCB-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(B(O)O)=C1
- CAS DataBase Reference
- 25487 · 25487-66-5(CAS DataBase Reference)
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 303 · H303-H335-H315-H319
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 37 · 37/39-26-36
- WGK Germany
- 2 · 2
- RTECS
- 8750000 · CY8750000
- HazardClass
- IRRITANT
- HS Code
- 29163990 · 29163990
- Storage Class
- 11 · 11 - Combustible Solids
- Toxicity
- 50 · mouse,LD50,intravenous,2560mg/kg (2560mg/kg),"Boron, Metallo-Boron Compounds and Boranes," Adams, R.M., ed., New York, John Wiley & Sons, Inc., 1964Vol. -, Pg. 693, 1964.
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (91.7%): Causes skin irritation [Warning Skin corrosion/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 12 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (91.7%)
Safety data
- wgk
- 2
- rtecs
- CY8750000
- hs_code
- 29163990
- Toxicity
- mouse,LD50,intravenous,2560mg/kg (2560mg/kg),"Boron, Metallo-Boron Compounds and Boranes," Adams, R.M., ed., New York, John Wiley & Sons, Inc., 1964Vol. -, Pg. 693, 1964.
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 37/39-26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H303-H335-H315-H319
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Usessuzuki reaction
Uses3-Carboxyphenylboronic acid can be used as a substrate in the preparation of:Biaryl derivatives by reacting with bromoaniline through the Suzuki-Miyaura coupling reaction.Boronic acid-functionalized block copolymer.1H-Imidazo[1,2-a]quinoxaline derivatives.
Uses3-Carboxyphenylboronic acid is used in Suzuki coupling chemistry.1,2,3
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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