1-Propylboronic acid

HCID 351065

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 17745-45-8
Standard SMILES: CCCB(O)O
InChIKey: JAQOMSTTXPGKTN-UHFFFAOYSA-N
Molecular formula: C3H9BO2
Average molar mass: 87.92 g/mol
Monoisotopic mass: 88.06955993

Names & identifiers

Preferred name: 1-Propylboronic acid
IUPAC: propylboronic acid
English name: Propylboronic acid
Molecular formula: C3H9BO2
Molecular weight: 87.91

Names & synonyms

1-PROPYLBORONIC ACIDRefChem:436476681-581-3Propylboronic acidn-Propylboronic acid17745-45-8Boronic acid, B-propyl-MFCD010745641-Propaneboronic acidNSC-518339Boronic acid, propyl-Propylboronicacid

Show more names

PropylboronicPropylboronicaciPropaneboronic acidRARECHEM AH PB 0255n-Propylboronic acid,95%Propylboronic Acid (PBA)

1-propaneboronicpropyl boronic aciddihydroxypropylboraneB-Propylboronic acid73TJ7U4MDQSCHEMBL131828orb2940364SCHEMBL7352031

Database identifiers

CAS: 17745-45-8
PubChem CID: 351065
DTXSID: DTXSID90325794
UNII: 73TJ7U4MDQ
EC Number: 681-581-3
Nikkaji: J498.342D

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 6
Formal charge: 0
Complexity: 30

Physicochemical properties

Melting point: 105 · 105-108°C
Boiling point: 170.8 · 170.8±23.0 °C(Predicted)
Density: 0.925 · 0.925±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 10.31 · 10.31±0.43(Predicted)
form: Crystalline Powder or Flakes
color: White to off-white
Sensitive: Air Sensitive
BRN: 1731884 · 1731884
InChI: InChI=1S/C3H9BO2/c1-3(2)4(5)6/h3,5-6H,1-2H3
InChIKey: QIPHSSYCQCBJAX-UHFFFAOYSA-N
SMILES: CC(B(O)O)C
CAS DataBase Reference: 17745 · 17745-45-8(CAS DataBase Reference)
FDA UNII: 73 TJ7U4MDQ · 73TJ7U4MDQ
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 37 · 37/39-26
TSCA: No
HazardClass: IRRITANT
HS Code: 29319090 · 29319090
Storage Class: 13 · 13 - Non Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

tsca: No
hs_code: 29319090
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 37/39-26
hazard_class: IRRITANT
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319-H335
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Usessuzuki reaction

UsesN-Propylboronic Acid is a chemical reagent used in the synthesis of pharmaceutical agents such as inhibitors of mTOR for use in anti-tumor treatments. Also used to synthesize endothelial lipase inhibitors