CAS 944591-57-5 4-((Morpholino)methyl)phenylboronic acid pinacol ester hydrochloride (HCID 46739014)

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Basic information

CAS: 944591-57-5
Standard SMILES: CC1(C)OB(c2ccc(CN3CCOCC3)cc2)OC1(C)C.Cl
InChIKey: XUHPRNOSIRFDFA-UHFFFAOYSA-N
Molecular formula: C17H27BClNO3
Average molar mass: 339.7 g/mol
Monoisotopic mass: 339.1772516

Names & identifiers

Preferred name: 4-((Morpholino)methyl)phenylboronic acid pinacol ester hydrochloride
IUPAC: 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride
English name: 4-(4-Morpholinomethyl)-phenylboronic acid pinacol ester hydrochloride
Molecular formula: C17H27BClNO3
Molecular weight: 339.67

Names & synonyms

4-((morpholino)methyl)phenylboronic acid pinacol ester hydrochlorideRefChem:509863941-091-5944591-57-54-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)morpholine hydrochloride4-(4-MORPHOLINOMETHYL)PHENYLBORONIC ACID PINACOL ESTER HYDROCHLORIDEMFCD066578944-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride4-(4-MORPHOLINOMETHYL)PHENYLBORONIC ACID PINACOL ESTER, HCL4-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine hydrochlorideAS-25644-(4-Morpholinomethyl)phenylboronic acid pinacol ester HCl

Show more names

4-(4-Morpholinomethyl)phenylboronic acidpinacol ester,HCl4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine hydrochloride

F881704-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine--hydrogen chloride (1/1)SCHEMBL5334250DTXSID10674655XUHPRNOSIRFDFA-UHFFFAOYSA-N4-(4-MORPHOLINOMETHYL)-PHENYLBORONIC ACID PINACOL ESTER HYDROCHLORIDEAKOS015893497AB25743

Properties

Computed structural properties

Topological polar surface area: 30.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 23
Formal charge: 0
Complexity: 358

Physicochemical properties

storage temp.: Sealed in dry,Room Temperature
InChI: InChI=1S/C17H26BNO3.ClH/c1-16(2)17(3,4)22-18(21-16)15-7-5-14(6-8-15)13-19-9-11-20-12-10-19;/h5-8H,9-13H2,1-4H3;1H
InChIKey: XUHPRNOSIRFDFA-UHFFFAOYSA-N
SMILES: CC1(C(OB(C2C=CC(CN3CCOCC3)=CC=2)O1)(C)C)C.Cl
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)

Safety data

hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501