Basic information
- Standard SMILES
O=[N+]([O-])c1cccc(B(O)O)c1- InChIKey
ZNRGSYUVFVNSAW-UHFFFAOYSA-N- Molecular formula
- C6H6BNO4
- Average molar mass
- 166.93 g/mol
- Monoisotopic mass
- 167.03898807
Names & identifiers
- Preferred name
- 3-Nitrophenylboronic Acid
- IUPAC
- (3-nitrophenyl)boronic acid
- English name
- 3-Nitrophenylboronic acid
- Molecular formula
- C6H6BNO4
- Molecular weight
- 166.93
Names & synonyms
3-nitrophenylboronic acid13331-27-6(3-nitrophenyl)boronic acid3-Nitrobenzeneboronic acidBoronic acid, (3-nitrophenyl)-m-Nitrobenzeneboronic acidBoronic acid, B-(3-nitrophenyl)-JLC765W4PNNSC-59739NSC-401539Meta-nitrobenzeneboronic acidDTXSID2065416
Show more names
NSC 59739NSC 401539AKOS BRN-0128WLN: WNR CBQQRARECHEM AH PB 01403-Nitrophenylboronic3-Borononitrobenzene3-NITROPHENYLBORIC ACIDm-nitrobenzeneboronicacid
RefChem:504482DTXCID0034144603-734-5m-Nitrophenylboronic acidBenzeneboronic acid, m-nitro-3-Nitrophenyl boronic acidMFCD00007193CHEMBL20945
Database identifiers
- CAS
13331-27-6- PubChem CID
- 1677
- DTXSID
DTXSID2065416- ChEMBL
CHEMBL20945- UNII
- JLC765W4PN
- EC Number
- 603-734-5
- Nikkaji
- J54.865K
Properties
Computed structural properties
- Topological polar surface area
- 86.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 169
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 284 · 284-285 °C (dec.) (lit.)
- Boiling point
- 363.3 · 363.3±44.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Ethanol,Methanol,Ether
- pka
- 6.93 · 6.93±0.10(Predicted)
- form
- Powder
- color
- Light yellow to pale brown
- Water Solubility
- soluble in hot water
- Sensitive
- Hygroscopic
- BRN
- 2938638 · 2938638
- InChI
- InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
- InChIKey
- ZNRGSYUVFVNSAW-UHFFFAOYSA-N
- SMILES
- B(C1=CC=CC([N+]([O-])=O)=C1)(O)O
- CAS DataBase Reference
- 13331 · 13331-27-6(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 765 W4PN · JLC765W4PN
- EPA Substance Registry System
- Boronic acid, (3-nitrophenyl)- (13331-27-6)
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39-36
- WGK Germany
- 3 · 3
- RTECS
- 8980000 · CY8980000
- Hazard Note
- Harmful
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29310095 · 29310095
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBoronic acid, (3-nitrophenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CY8980000
- hs_code
- 29310095
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Harmful
- safety_code
- 26-37/39-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBoronic acid, B-(3-nitrophenyl)-: INACTIVE
Applications
UsesCatalyzes ene carbocyclization of acetylenic dicarbonyl compounds8
Usessuzuki reaction
Uses3-Nitrophenylboronic Acid is a general reagent the preparation of carbon coated copper nanoparticles and nanowires for usage in Suzuki cross coupling reactions. Also it has been used in the synthesis of oxygenated cabazoles.
Upstream & downstream products
Downstream products
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Related reactions
344 records
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