2-Methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

HCID 56973127CAS 1025719-20-3

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Basic information

Standard SMILES: Cc1nc2cccc(B3OC(C)(C)C(C)(C)O3)c2o1
InChIKey: ZXAPMRKCTBADND-UHFFFAOYSA-N
Molecular formula: C14H18BNO3
Average molar mass: 259.11 g/mol
Monoisotopic mass: 259.1379736

Names & identifiers

Preferred name: 2-Methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
IUPAC: 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
English name: 2-Methyl-7-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzo[d]oxazole
Molecular formula: C14H18BNO3
Molecular weight: 259.11

Names & synonyms

1025719-20-32-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazoleDTXSID00719887RefChem:263648DTXCID106706322-METHYL-7-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZO[D]OXAZOLE2-Methylbenzoxazole-7-boronic Acid Pinacol EsterMFCD12407273Benzoxazole, 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-Methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoxazoleSCHEMBL20663122ARB71920

Show more names

AC2726MB11943AS-79069SY130008DB-150291CS-0368839EN300-6491541F758209

Database identifiers

CAS: 1025719-20-3
PubChem CID: 56973127
DTXSID: DTXSID00719887
EC Number: 987-268-0
Nikkaji: J3.349.803I

Properties

Computed structural properties

Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 19
Formal charge: 0
Complexity: 345

Physicochemical properties

Boiling point: 364 · 364.0±15.0 °C(Predicted)
Density: 1.12 · 1.12±0.1 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 1.29 · 1.29±0.30(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P302+P352-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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.