4-(4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl)morpholine

HCID 2760141

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Basic information

CAS: 656239-38-2
Standard SMILES: CC1(C)OB(c2ccc(C(=O)N3CCOCC3)cc2)OC1(C)C
InChIKey: ZOPBEWUNCNLYSD-UHFFFAOYSA-N
Molecular formula: C17H24BNO4
Average molar mass: 317.2 g/mol
Monoisotopic mass: 317.17983865

Names & identifiers

Preferred name: 4-(4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl)morpholine
IUPAC: morpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
English name: 4-(Morpholine)carboxamidophenylboronic acid, pinacol ester
Molecular formula: C17H24BNO4
Molecular weight: 317.19

Names & synonyms

4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine4-(4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl)morpholineRefChem:513794675-080-9656239-38-2Morpholino(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanone4-(Morpholine-4-carbonyl)phenylboronic acid pinacol esterMorpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanoneMFCD05863913C17H24BNO44-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholineMorpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-phenyl]-methanone

Show more names

Morpholin-4-yl-[4-(44-(morpholine-4-carbonyl)benzeneboronic acidester4-(MORPHOLINOCARBONYL)PHENYLBORONIC ACID, PINACOL ESTERMorpholino(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)4-(Morpholin-4-ylcarbonyl)phenylboronic acid pinacol ester4-(4-Morpholinylcarbonyl)benzeneboronic acid pinacol ester4-((Morpholin-4-yl)carbonyl)benzeneboronic acid pinacol ester

4-(Morpholine-4-carbonyl)phenylboronicAcidPinacolEster4-(morpholine-4-carbonyl)phenylboronic acid, pinacol ester(4-(morpholine-4-carbonyl)phenyl)boronic acid pinacol ester4-(Morpholine-4-carbonyl)phenylboronic acid pinacol ester, 97%Morpholine, 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-SCHEMBL9514974-(Morpholine)carboxamidophenylboronic acid, pinacol esterDTXSID10375039

Database identifiers

CAS: 656239-38-2
PubChem CID: 2760141
DTXSID: DTXSID10375039
EC Number: 675-080-9

Properties

Computed structural properties

Topological polar surface area: 48 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 23
Formal charge: 0
Complexity: 424

Physicochemical properties

Melting point: 187 · 187-193°C
Boiling point: 468.8 · 468.8±40.0 °C(Predicted)
Density: 1.14 · 1.14±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: -1.61 · -1.61±0.20(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C17H24BNO4/c1-16(2)17(3,4)23-18(22-16)14-7-5-13(6-8-14)15(20)19-9-11-21-12-10-19/h5-8H,9-12H2,1-4H3
InChIKey: ZOPBEWUNCNLYSD-UHFFFAOYSA-N
SMILES: CC1(C)OB(OC1(C)C)c2ccc(cc2)C(=O)N3CCOCC3
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
WGK Germany: 3 · 3
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Safety data

wgk: 3
hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362