3,5-Dichlorophenylboronic acid
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Basic information
- CAS
67492-50-6- Standard SMILES
OB(O)c1cc(Cl)cc(Cl)c1- InChIKey
DKYRKAIKWFHQHM-UHFFFAOYSA-N- Molecular formula
- C6H5BCl2O2
- Average molar mass
- 190.82 g/mol
- Monoisotopic mass
- 189.975965
Names & identifiers
- Preferred name
- 3,5-Dichlorophenylboronic acid
- IUPAC
- (3,5-dichlorophenyl)boronic acid
- English name
- 3,5-Dichlorophenylboronic acid
- Molecular formula
- C6H5BCl2O2
- Molecular weight
- 190.82
Names & synonyms
3,5-Dichlorophenylboronic acid67492-50-6DTXSID70370222RefChem:271695DTXCID10321258628-675-2(3,5-dichlorophenyl)boronic Acid3,5-Dichlorobenzeneboronic AcidMFCD000519353,5-Dichlorophenyl boronic acid3,5-dichrolo phenyl boronic acid(3,5-dichlorophenyl)boranediol
Show more names
AKOS BRN-0088RARECHEM AH PB 00883,5-Dichlorophenylbo3,5-Dichlophenylboronic acid3,5-dichloeophenylboronicacid3,5-Dichlorophenylboronic 97% +3,5-DICHLOROPHENYLBORONIC ACID 98%
3,5-Dichlorophenylboronicacid3,5-dichloro phenylboronic acid3,5-Dichlorobenylboronic acidSCHEMBL177673orb29400403,5-dichloro-phenylboronic acid3,5-dichlorophenyl-boronic acid3,5-dichloro benzeneboronic acid
Database identifiers
- CAS
67492-50-6- PubChem CID
- 2734331
- DTXSID
DTXSID70370222- EC Number
- 628-675-2
- Nikkaji
- J732.735H
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 124
Physicochemical properties
- Melting point
- 315 °C · 315 °C
- Boiling point
- 351.7 · 351.7±52.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 6.58 · 6.58±0.10(Predicted)
- color
- White to Almost white
- BRN
- 7581091 · 7581091
- InChI
- 1S/C6H5BCl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10-11H
- InChIKey
- DKYRKAIKWFHQHM-UHFFFAOYSA-N
- SMILES
- OB(O)c1cc(Cl)cc(Cl)c1
- CAS DataBase Reference
- 67492 · 67492-50-6(CAS DataBase Reference)
- Comptox DTXSID
- 70370222 · DTXSID70370222
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 22 · NA.22
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2931900090
- risk_code
- 36/37/38-22-19-11
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn,F
- safety_code
- 26-36-37/39-33-16
- hazard_class
- IRRITANT
Chemistry & industry
Applications
UsesReactant involved in:• ;Suzuki-Miyaura cross-coupling1,2• ;Trifluoromethylation3• ;Intramolecular aromatic carbenoid insertion of biaryldiazoacetates4• ;Cyanation for the synthesis of aromatic nitriles5• ;Lithiation of dihalophenyl dioxazaborocines for synthesis of functionalized dihalophenyl boronic acid6
Usessuzuki reaction
Uses3,5-Dichlorobenzeneboronic Acid, is an intermediate for the synthesis of various pharmaceutical compounds including inhibitors. 3,5-Dichlorobenzeneboronic Acid was also found to facilitate the transport of various ribonucleosides in and out of liposomes (artificial cells).
Upstream & downstream products
Downstream products
Related reactions
149 records
Compound notes
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