CAS 139297-56-6 5-(Hydroxymethyl)-1,2-oxazole-3-carboxylic acid (HCID 8027249)

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Basic information

CAS: 139297-56-6
Standard SMILES: O=C(O)c1cc(CO)on1
InChIKey: MZEMFJMDJPVEDB-UHFFFAOYSA-N
Molecular formula: C5H5NO4
Average molar mass: 143.1 g/mol
Monoisotopic mass: 143.02185764

Names & identifiers

Preferred name: 5-(Hydroxymethyl)-1,2-oxazole-3-carboxylic acid
IUPAC: 5-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid
English name: 5-(Hydroxymethyl)isoxazole-3-carboxylic acid
Molecular formula: C5H5NO4
Molecular weight: 143.1

Names & synonyms

5-(hydroxymethyl)-1,2-oxazole-3-carboxylic Acid5-(Hydroxymethyl)-3-isoxazolecarboxylic acidRefChem:531277827-604-4139297-56-65-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACIDMFCD082349585-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLICACIDSCHEMBL744240CHEMBL342609DTXSID00429015MZEMFJMDJPVEDB-UHFFFAOYSA-N

Show more names

AKOS PAO-15103-Isoxazolecarboxylic acid, 5-(hydroxymethyl)-3-Isoxazolecarboxylic acid, 5-(hydroxymethyl)- (9CI)

PFA29756SBB014333STK689815AKOS003674005AT36448DB-118206ST4134071EN300-95507

Database identifiers

CAS: 139297-56-6
PubChem CID: 8027249
DTXSID: DTXSID00429015
ChEMBL: CHEMBL342609
EC Number: 827-604-4

Properties

Computed structural properties

XLogP: -0.6
Topological polar surface area: 83.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 138

Physicochemical properties

Boiling point: 441.8 · 441.8±35.0 °C(Predicted)
Density: 1.558 · 1.558±0.06 g/cm3(Predicted)
pka: 3.39 · 3.39±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501