(4-(Morpholin-4-yl)phenyl)boronic acid

HCID 2795359CAS 186498-02-2

Substructure search Find similar structures

Basic information

Standard SMILES: OB(O)c1ccc(N2CCOCC2)cc1
InChIKey: WHDIUBHAKZDSJL-UHFFFAOYSA-N
Molecular formula: C10H14BNO3
Average molar mass: 207.04 g/mol
Monoisotopic mass: 207.10667371

Names & identifiers

Preferred name: (4-(Morpholin-4-yl)phenyl)boronic acid
IUPAC: (4-morpholin-4-ylphenyl)boronic acid
English name: 4-Morpholinophenylboronic acid
Molecular formula: C10H14BNO3
Molecular weight: 207.03

Names & synonyms

[4-(morpholin-4-yl)phenyl]boronic acid(4-(Morpholin-4-yl)phenyl)boronic acidRefChem:402267689-738-84-Morpholinophenylboronic acid186498-02-2(4-Morpholinophenyl)boronic acid4-(MORPHOLINO)PHENYLBORONIC ACID(4-morpholin-4-ylphenyl)boronic AcidMFCD030951694-Morpholin-4-yl-phenylboronic acidBoronic acid, [4-(4-morpholinyl)phenyl]-

Show more names

inophenyLAKOS BRN-02394-(4-Boronophenyl)morpholine2 4-(Morpholino)phenylboronicacid4-(4-MORPHONYL)PHENYLBORONIC ACID4-MORPHOLIN-4-YLPHENYLBORONIC ACID(4-morpholin-4-ylphenyl)boronicaci4-(N-MORPHOLINO)-BENZENEBORONIC ACID4-(4-morpholinyl)benzeneboronic acid

[4-(4-morpholinyl)phenyl]boronic acidBoronic acid, B-[4-(4-morpholinyl)phenyl]-SCHEMBL1025324-morpholinylphenylboronic acid(4-Morpholinophenyl)boronicacidDTXSID50383633WHDIUBHAKZDSJL-UHFFFAOYSA-N4-(4-morpholinyl)phenylboronic acid

Database identifiers

CAS: 186498-02-2
PubChem CID: 2795359
DTXSID: DTXSID50383633
EC Number: 689-738-8
Nikkaji: J2.453.854K

Properties

Computed structural properties

Topological polar surface area: 52.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 189

Physicochemical properties

Melting point: 126 °C · 126 °C
Boiling point: 425.9 · 425.9±55.0 °C(Predicted)
Density: 1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder
pka: 9.26 · 9.26±0.17(Predicted)
color: Grey
InChI: InChI=1S/C10H14BNO3/c13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h1-4,13-14H,5-8H2
InChIKey: WHDIUBHAKZDSJL-UHFFFAOYSA-N
SMILES: B(C1=CC=C(N2CCOCC2)C=C1)(O)O
CAS DataBase Reference: 186498 · 186498-02-2(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 22 · 22-26-36/37/39
WGK Germany: 3 · WGK 3
Hazard Note: Harmful
HS Code: 2934999090 · 2934999090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
hs_code: 2934999090
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
hazard_note: Harmful
safety_code: 22-26-36/37/39
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H315-H319-H335
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 4 Oral
Precautionary statements: P261-P305+P351+P338