4-(Bromomethyl)phenylboronic acid

HCID 2735593CAS 68162-47-0

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Grundinformationen

Standard-SMILES: OB(O)c1ccc(CBr)cc1
InChIKey: PDNOURKEZJZJNZ-UHFFFAOYSA-N
Summenformel: C7H8BBrO2
Durchschnittliche Molmasse: 214,85 g/mol
Monoisotopische Masse: 213,980072

Namen und Bezeichner

Bevorzugter Name: 4-(Bromomethyl)phenylboronic acid
IUPAC: [4-(bromomethyl)phenyl]boronic acid
Englischer Name: 4-(Bromomethyl)phenylboronic acid
Summenformel: C7H8BBrO2
Molmasse: 214.85

Namen und Synonyme

68162-47-04-(Bromomethyl)phenylboronic acidDTXSID20370818RefChem:288635DTXCID90321852627-358-64-bromomethylphenylboronic acid(4-(Bromomethyl)phenyl)boronic acid[4-(bromomethyl)phenyl]boronic Acid4-(bromomethyl)benzeneboronic acidMFCD01318113(4-bromomethylphenyl)boronic acid

Weitere Namen anzeigen

RARECHEM AH PB 0061p-Boronobenzyl bromide4-Bromomethylphenylboronicα-Bromo-p-tolueneboronic acid4-(Bromomethyl)phenylboronicaciP-(BROMOMETHYL)PHENYLBORONIC ACID4-BROMOMETHYLPHENYLBORONIC ACID 85+%

SCHEMBL402564-Bromomethylbenzeneboronic acid4-bromomethylphenyl boronic acidAKOS015836208CS-W000960EN300-1502544-Boronobenzyl bromideBoronic acid, [4-(bromomethyl)phenyl]-

Datenbank-Bezeichner

CAS: 68162-47-0
PubChem CID: 2735593
DTXSID: DTXSID20370818
EC Number: 627-358-6
Nikkaji: J1.694.615J

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 113

Physikochemische Eigenschaften

Schmelzpunkt: 173 · 173-177 °C
Siedepunkt: 343.1 · 343.1±44.0 °C(Predicted)
Dichte: 1.57 · 1.57±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Crystalline Powder
pka: 8.51 · 8.51±0.17(Predicted)
Farbe: White
BRN: 3030979 · 3030979
Stabilität: Unstable in Aqueous Solution
InChI: InChI=1S/C7H8BBrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,10-11H,5H2
InChIKey: PDNOURKEZJZJNZ-UHFFFAOYSA-N
SMILES: B(C1=CC=C(CBr)C=C1)(O)O
CAS Datenbank: 68162 · 68162-47-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (89.1%)

Sicherheitsdaten

wgk: 3
hs_code: 29319090
risk_code: 22-36/37/38-20/21/22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37-36-36/37/39-22
hazard_class: 8
packing_group: II
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant involved in:• ;Design of boronic acid-based autotaxin inhibitors1• ;Synthesis of boronated phosphonium salts2• ;Studies of incorporation of boronic acid groups to enhance gene transfection capability2• ;Investigations of the effect of boronic acid-positioning in optical glucose-sensing ensemble3