Benzo[C][1,2,5]oxadiazole-5-boronicacid
Basic information
- CAS
943-17-9- Standard SMILES
CC[NH2+]CC(O)c1cccc(O)c1.[Cl-]- InChIKey
KTNROWWHOBZQGK-UHFFFAOYSA-N- Molecular formula
- C10H16ClNO2
- Average molar mass
- 217.69 g/mol
- Monoisotopic mass
- 217.0869564
Overview
See also: Etilefrine Hydrochloride (preferred); Etilefrine (has active moiety).
Names & identifiers
- Preferred name
- Benzo[C][1,2,5]oxadiazole-5-boronicacid
- IUPAC
- ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium chloride
- English name
- Etilefrine hydrochloride
- Molecular formula
- C10H15NO2.ClH
- Molecular weight
- 217.69
Names & synonyms
BENZO[C][1,2,5]OXADIAZOLE-5-BORONICACIDSBB057403AKOS0251169432-(ethylamino)-1-(3-hydroxyphenyl)ethan-1-ol, chlorideethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium;chlorideETILEFRINE HCLEpholinFunasolEfortilEfotinonEhochlonCircupon
Show more names
EffontilEffortilKertasin
Database identifiers
- CAS
943-17-9- PubChem CID
- 13668
Properties
Computed structural properties
- Topological polar surface area
- 57.1 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 141
Physicochemical properties
- Melting point
- 122 °C · 122 °C
- storage temp.
- -20 °C · -20°C
- solubility
- Freely soluble in water, soluble in ethanol (96 per cent), practically insoluble in methylene chloride
- form
- Solid
- color
- White to off-white
- InChI
- InChI=1S/C10H15NO2.ClH/c1-2-11-7-10(13)8-4-3-5-9(12)6-8;/h3-6,10-13H,2,7H2,1H3;1H
- InChIKey
- KTNROWWHOBZQGK-UHFFFAOYSA-N
- SMILES
- Cl.OC1=CC=CC(=C1)C(O)CNCC
- FDA UNII
- 6 Q5FH3S · ZBI6Q5FH3S
- UNSPSC Code
- 51101500 · 51101500
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H412
- Precautionary statements
- 273 · P273-P301+P310+P330
- RIDADR
- 2811 · UN 2811 6.1 / PGIII
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- rtecs
- DO5618000
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 2922290090
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H412
- Precautionary statements
- P273-P301+P310+P330
Chemistry & industry
Applications
UsesAdrenoceptor agonist.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Etilefrine hydrochloride (TN) is a member of phenols.
Suppliers
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Related reactions
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Compound notes
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