Basic information
- CAS
4426-47-5- Standard SMILES
CCCCB(O)O- InChIKey
QPKFVRWIISEVCW-UHFFFAOYSA-N- Molecular formula
- C4H11BO2
- Average molar mass
- 101.94 g/mol
- Monoisotopic mass
- 102.08520999
Overview
structure in first source
Names & identifiers
- Preferred name
- Butylboronic Acid
- IUPAC
- butylboronic acid
- English name
- n-Butylboronic acid
- Molecular formula
- C4H11BO2
- Molecular weight
- 101.94
Names & synonyms
n-Butylboronic acid4426-47-5BUTYLBORONIC ACIDbutaneboronic acidButyl boronic acidN-butylboronateDTXSID90196087RefChem:829427DTXCID00118578224-607-71-butylboronic acid1-Butaneboronic acid
Show more names
NBBAN-ButylboronicN-ButylboronicAciBURYLBORONIC ACIDButylboranic acid1-Butaneboronicaci
Boronic acid, butyl-1-BUTANE BORONIC ACIDMFCD00002106n-Butaneboronic acid1-ButyldihydroxyboraneButylboric acid4-butylboronic acidn-butane boronic acid
Database identifiers
- CAS
4426-47-5- PubChem CID
- 20479
- DTXSID
DTXSID90196087- ChEMBL
CHEMBL31962- EC Number
- 224-607-7
- Nikkaji
- J205.804I
Properties
Computed structural properties
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 38.7
Experimental & physicochemical properties
Chemical ClassesMetals -> Metalloid Compounds (Boron)
DrugsPharmaceuticals -> Listed in ZINC15
Vapor Pressure0.000548 [mmHg]
Physical DescriptionWhite hygroscopic solid; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- 90 · 90-92 °C(lit.)
- Boiling point
- 189.2 · 189.2±23.0 °C(Predicted)
- Density
- 1.022 g/cm3 · 1.022 g/cm3
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 10.37 · 10.37±0.43(Predicted)
- form
- Liquid
- color
- Clear colorless to slightly yellow
- Water Solubility
- 2.5 g/100 · ca 2.5 g/100 mL
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 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBoronic acid, butyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Acros Organics MSDS] See Benzeneboronic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 3-10-23
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- No
- hs_code
- 29319090
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 22-24/25-37/39-26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
Chemistry & industry
Applications
Uses1-Butylboronic acid is used as a reagent for preparation of volatile derivatives of diols, e.g. carbohydrates, for GC and mass spectrometry and to prepare chiral oxazaborolidines. It is a precursor to unsymmetric borinic acids, which are inhibitors of serine proteases. Can be used as a transport carrier in membrane-based sugar separations and as an analytical reagent in the determination of serum glucose.
Usesn-Butylboronic acid is a boronic acid derivative that can be used as a transport carriers in membrane-based sugar separations. n-Butylboronic acid is used as an analytical reagent in the determination of serum glucose.
Usesn-Butylboronic acid can be used in suzuki reaction.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
28 records
Compound notes
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