Basic information
- Standard SMILES
N#Cc1cccc(B(O)O)c1- InChIKey
XDBHWPLGGBLUHH-UHFFFAOYSA-N- Molecular formula
- C7H6BNO2
- Average molar mass
- 146.94 g/mol
- Monoisotopic mass
- 147.04915883
Names & identifiers
- Preferred name
- 3-Cyanophenylboronic acid
- IUPAC
- (3-cyanophenyl)boronic acid
- English name
- 3-Cyanophenylboronic acid
- Molecular formula
- C7H6BNO2
- Molecular weight
- 146.94
Names & synonyms
3-Cyanophenylboronic acid150255-96-2(3-cyanophenyl)boronic AcidDTXSID60370216RefChem:500649DTXCID50321252604-729-03-Cyanobenzeneboronic AcidMFCD01318967Boronic acid, B-(3-cyanophenyl)-3-cyano phenylboronic acid3-Boronobenzonitrile
Show more names
1-p-Tolylpyrazole-4-boronic acid2-Methyl-3-nitrophenylboronic acid, pinacol ester4,4,5,5-Tetramethyl-2-(4-methyl-3-nitrophenyl)-1,3,2-dioxaborolane2-(3-Chloro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolaneAKOS BRN-0075CAS:150255-96-2RARECHEM AH PB 02073-CyanophenylboronicHydroxydip-tolylborane
3-Cyanophenylboronicacid3-cyanophenyl boronic acidBORONIC ACID, (3-CYANOPHENYL)-3-(dihydroxyboranyl)benzonitrilePhenylboronic Acid, 4m-cyanophenyl boronic acid3-cyano-phenylboronic acid3-cyanophenyl-boronic acid
Database identifiers
- CAS
150255-96-2- PubChem CID
- 2734325
- DTXSID
DTXSID60370216- ChEMBL
CHEMBL485740- EC Number
- 604-729-0
- Nikkaji
- J1.183.918E
Properties
Computed structural properties
- Topological polar surface area
- 64.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 175
Physicochemical properties
- Melting point
- 298 °C · 298 °C (dec.) (lit.)
- Boiling point
- 347.4 · 347.4±44.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- pka
- 7.17 · 7.17±0.10(Predicted)
- form
- solid
- color
- White to Light yellow
- BRN
- 6136720 · 6136720
- InChI
- InChI=1S/C7H6BNO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H
- InChIKey
- XDBHWPLGGBLUHH-UHFFFAOYSA-N
- SMILES
- B(C1=CC=CC(C#N)=C1)(O)O
- CAS DataBase Reference
- 150255 · 150255-96-2(CAS DataBase Reference)
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,C,Xn
- Risk Statements
- 36 · 36/37/38-34-36-41-37/38-22
- Safety Statements
- 26 · 26-37/39-45-36/37/39-22-39-36
- RIDADR
- 3439 · UN3439
- WGK Germany
- 3 · 3
- Hazard Note
- Harmful/Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29163990 · 29163990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 7.4% (4 of 54) of reports.
Warning
H302 (20.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 54 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 27-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33068
Hazard Classes and CategoriesAcute Tox. 4 (20.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN3439
- hs_code
- 29163990
- risk_code
- 36/37/38-34-36-41-37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,C,Xn
- hazard_note
- Harmful/Irritant
- safety_code
- 26-37/39-45-36/37/39-22-39-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Usessuzuki reaction
Uses3-Cyanophenylboronic acid can be used:As an intermediate in the synthesis of piperidine-based MCH R1 antagonists.As a substrate in the Suzuki coupling reactions to prepare 4-aryl-1,8-naphthyridin-2(1H)-ones.As an intermediate in the synthesis of biaryl-basedphenylalanineamino acid analogs, which are used as kainate receptors ligands.To prepare phenylimidazole-basedIr(III) complexes for phosphorescent blue OLED applications.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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