CAS 51677-09-9 Methyl 5-phenyl-1,2-oxazole-3-carboxylate (HCID 905953)

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Basic information

CAS: 51677-09-9
Standard SMILES: COC(=O)c1cc(-c2ccccc2)on1
InChIKey: XMPLCJOQBDGMKT-UHFFFAOYSA-N
Molecular formula: C11H9NO3
Average molar mass: 203.19 g/mol
Monoisotopic mass: 203.05824315

Names & identifiers

Preferred name: Methyl 5-phenyl-1,2-oxazole-3-carboxylate
IUPAC: methyl 5-phenyl-1,2-oxazole-3-carboxylate
English name: 5-PHENYL-ISOXAZOLE-3-CARBOXYLIC ACID METHYL ESTER
Molecular formula: C11H9NO3
Molecular weight: 203.19

Names & synonyms

methyl 5-phenyl-1,2-oxazole-3-carboxylateRefChem:817175899-824-9Methyl 5-phenylisoxazole-3-carboxylate51677-09-9Methyl 5-phenyl-3-isoxazolecarboxylate5-Phenyl-isoxazole-3-carboxylic acid methyl esterMFCD021595533-Isoxazolecarboxylic acid, 5-phenyl-, methyl ester5-PHENYL-3-ISOXAZOLECARBOXYLIC ACID METHYL ESTERChemDiv2_001475SCHEMBL69157

Show more names

AKOS BBS-00002559TIMTEC-BB SBB0096845-phenylisoxazole-3-carboxylate3-(Methoxycarbonyl)-5-phenylisoxazole

MLS000528812F1727-0213SCHEMBL6970965CHEMBL1562885DTXSID10358625AKOS B024670ART-CHEM-BB B024670HMS1373D01

Database identifiers

CAS: 51677-09-9
PubChem CID: 905953
DTXSID: DTXSID10358625
ChEMBL: CHEMBL1562885
EC Number: 899-824-9

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 81 °C · 81°C
Boiling point: 370.2 · 370.2±30.0 °C(Predicted)
Density: 1.204 · 1.204±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -6.43 · -6.43±0.28(Predicted)
form: solid
Appearance: White to off-white Solid
InChI: 1S/C11H9NO3/c1-14-11(13)9-7-10(15-12-9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey: XMPLCJOQBDGMKT-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(on1)-c2ccccc2
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.