CAS 123770-62-7 Ethyl 5-(hydroxymethyl)isoxazole-3-carboxylate (HCID 8027233)

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Basic information

CAS: 123770-62-7
Standard SMILES: CCOC(=O)c1cc(CO)on1
InChIKey: ZWVVVEYXDQMHGQ-UHFFFAOYSA-N
Molecular formula: C7H9NO4
Average molar mass: 171.15 g/mol
Monoisotopic mass: 171.05315777

Names & identifiers

Preferred name: Ethyl 5-(hydroxymethyl)isoxazole-3-carboxylate
IUPAC: ethyl 5-(hydroxymethyl)-1,2-oxazole-3-carboxylate
English name: Ethyl 5-(hydroxymethyl)isoxazole-3-carboxylate
Molecular formula: C7H9NO4
Molecular weight: 171.15

Names & synonyms

ethyl 5-(hydroxymethyl)isoxazole-3-carboxylate123770-62-7ethyl 5-(hydroxymethyl)-1,2-oxazole-3-carboxylateDTXSID40429014RefChem:595602DTXCID40379848840-325-23-Isoxazolecarboxylic acid, 5-(hydroxymethyl)-, ethyl esterMFCD08273501ethyl 5-(hydroxymethyl)-isoxazole-3-carboxylateSCHEMBL345384YEA77062

Show more names

5-(hydroxymethyl)-3-isoxazolecarboxylic acid ethyl ester5-(Hydroxymethyl)isoxazole-3-carboxylic acid ethyl ester

SBB014324STK689808AKOS005602006CS-10402SY104100DB-062181ST4134061CS-0043770

Database identifiers

CAS: 123770-62-7
PubChem CID: 8027233
DTXSID: DTXSID40429014
EC Number: 840-325-2
Nikkaji: J3.618.737I

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 72.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 161

Physicochemical properties

Boiling point: 338.8 · 338.8±32.0 °C(Predicted)
Density: 1.28 · 1.280±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 13.12 · 13.12±0.10(Predicted)
Appearance: Light yellow to yellow Liquid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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.