1-Propylboronic acid

HCID 351065CAS 17745-45-8

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Grundinformationen

Standard-SMILES: CCCB(O)O
InChIKey: JAQOMSTTXPGKTN-UHFFFAOYSA-N
Summenformel: C3H9BO2
Durchschnittliche Molmasse: 87,92 g/mol
Monoisotopische Masse: 88,06955993

Namen und Bezeichner

Bevorzugter Name: 1-Propylboronic acid
IUPAC: propylboronic acid
Englischer Name: Propylboronic acid
Summenformel: C3H9BO2
Molmasse: 87.91

Namen und Synonyme

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

Weitere Namen anzeigen

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

1-propaneboronicpropyl boronic aciddihydroxypropylboraneB-Propylboronic acid73TJ7U4MDQSCHEMBL131828orb2940364SCHEMBL7352031

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 6
Formalladung: 0
Komplexität: 30

Physikochemische Eigenschaften

Schmelzpunkt: 105 · 105-108°C
Siedepunkt: 170.8 · 170.8±23.0 °C(Predicted)
Dichte: 0.925 · 0.925±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 10.31 · 10.31±0.43(Predicted)
Aggregatzustand: Crystalline Powder or Flakes
Farbe: White to off-white
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 Datenbank: 17745 · 17745-45-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

tsca: No
hs_code: 29319090
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 37/39-26
hazard_class: IRRITANT
Speicherklasse: 13 - Non Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

VerwendenN-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