Basic information
- CAS
123324-71-0- Standard SMILES
CC(C)(C)c1ccc(B(O)O)cc1- InChIKey
MNJYZNVROSZZQC-UHFFFAOYSA-N- Molecular formula
- C10H15BO2
- Average molar mass
- 178.04 g/mol
- Monoisotopic mass
- 178.11651012
Names & identifiers
- Preferred name
- 4-tert-Butylphenylboronic acid
- IUPAC
- (4-tert-butylphenyl)boronic acid
- English name
- 4-tert-Butylphenylboronic acid
- Molecular formula
- C10H15BO2
- Molecular weight
- 178.04
Names & synonyms
4-tert-Butylphenylboronic acid123324-71-0(4-tert-butylphenyl)boronic AcidDTXSID60370211RefChem:526897DTXCID00321247602-928-7(4-(tert-Butyl)phenyl)boronic acid4-tert-Butylbenzeneboronic Acid4-t-butylphenylboronic acidMFCD01009697Boronic acid, B-[4-(1,1-dimethylethyl)phenyl]-
Show more names
AKOS BRN-0058CAS:123324-71-0RARECHEM AH PB 01124-tert-ButylphenylboP-tert-butylbenzeneboronicP-T-BUTYLPHENYLBORONIC ACID4-t-Butylbenzeneboronic acid4-tert-Butylphenylboronicaci
4-t-butylphenyl boronic acid4-t-butyl-phenyl boronic acid4-tert-butyl-benzeneboronic acid4-(tert butyl)-phenyl boronic acidSY001215EN300-492174-tert-Butylphenyl boronic acid4-(tert-butyl)phenylboronic acid
Database identifiers
- CAS
123324-71-0- PubChem CID
- 2734320
- DTXSID
DTXSID60370211- EC Number
- 602-928-7
- Nikkaji
- J732.736F
Properties
Computed structural properties
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 155
Physicochemical properties
- Melting point
- 191 · 191-196 °C (lit.)
- Boiling point
- 296.7 · 296.7±33.0 °C(Predicted)
- Density
- 1.02 · 1.02±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- pka
- 8.79 · 8.79±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to off-white
- BRN
- 5330959 · 5330959
- InChI
- InChI=1S/C10H15BO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-7,12-13H,1-3H3
- InChIKey
- MNJYZNVROSZZQC-UHFFFAOYSA-N
- SMILES
- B(C1=CC=C(C(C)(C)C)C=C1)(O)O
- CAS DataBase Reference
- 123324 · 123324-71-0(CAS DataBase Reference)
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (33.3%): 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38-22-20/21/22-R36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 37/39-26-36-S37/39-S26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- 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
Uses4-t-Butylphenylboronic acid is a cross-coupling building block used in the preparation of tetracyclnes and tetracycline derivatives.
UsesCross-coupling building block used in synthesis of tetracycline derivatives.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
257 records
Compound notes
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