Methyl (2R,3S)-3-(4-methoxyphenyl)-2-oxiranecarboxylate

HCID 158607

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Basic information

CAS: 105560-93-8
Standard SMILES: COC(=O)[C@@H]1O[C@H]1c1ccc(OC)cc1
InChIKey: CVZUMGUZDAWOGA-VHSXEESVSA-N
Molecular formula: C11H12O4
Average molar mass: 208.21 g/mol
Monoisotopic mass: 208.07355886

Names & identifiers

Preferred name: Methyl (2R,3S)-3-(4-methoxyphenyl)-2-oxiranecarboxylate
IUPAC: methyl (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
English name: Methyl (2R,3S)-2,3-epoxy-3-(4-methoxyphenyl)propionate
Molecular formula: C11H12O4
Molecular weight: 208.21

Names & synonyms

RefChem:812083Methyl (2R,3S)-3-(4-methoxyphenyl)-2-oxiranecarboxylate105560-93-8methyl (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylateMETHYL (2R,3S)-2,3-EPOXY-3-(4-METHOXYPHENYL)PROPIONATED8MQ7L5PJ2Methyl 2,3-epoxy-3-(4-methoxyphenyl)propionate, (2R,3S)-(-)-96125-49-4(2R,3S)-methyl 3-(4-methoxyphenyl)oxirane-2-carboxylateMethyl (2R,3S)-2,3-epoxy-3-(4-methoxyphenyl)propronate84056-02-0UNII-D8MQ7L5PJ2

Show more names

METHYL (2R,3S)-2,3-ETicagrelor Impurity 241(S)-(-)-1,1''-BI-2-NAPHTHOL 99 E.E+%methyl (2R,3S)-3-(4-methoxyphenyl)glycidate*Halothane Impurity 3 (Halothane EP Impurity C)(-)-(2R,3S)-2,3-Epoxy-3-(4methoxyphenyl)propronate(-)-(2R,3S)-2,2-Epoxy-3-(4-methoxyphenyl)propionate(2R,3S)-3-(4-Methoxyphenyl)glycidic acid methyl ester

Methyl 2R,3S-(-)-3-(4-methoxyphenyl)oxiranecarboxylatemethyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylateSCHEMBL3201279Oxiranecarboxylic acid, 3-(4-methoxyphenyl)-, methyl ester, (2R,3S)-rel-CVZUMGUZDAWOGA-VHSXEESVSA-DTXSID701365294AKOS015904393AC-22558

Database identifiers

CAS: 105560-93-8、84056-02-0
PubChem CID: 158607
DTXSID: DTXSID701365294
UNII: D8MQ7L5PJ2
EC Number: 404-130-2
Nikkaji: J547.196F

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 48.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 233

Physicochemical properties

Melting point: 87 · 87-88 °C
Boiling point: 297.7 · 297.7±40.0 °C(Predicted)
Density: 1.224 · 1.224
CAS DataBase Reference: 105560 · 105560-93-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1-2
FDA UNII: 8 MQ7L5PJ2 · D8MQ7L5PJ2
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 317 · H317-H318-H412
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P280-P305+P351+P338-P310-P273-P501
Hazard Codes: Xi
Risk Statements: 41 · 41-43-52/53
Safety Statements: 24 · 24-26-37/39-61
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P273, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Danger

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P273, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Hazard information

Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4299

Hazard Classes and Categories · 2 items

Eye damage - category 1

Eye Dam. 1

Safety data

risk_code: 41-43-52/53
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 24-26-37/39-61
Hazard statements: H317-H318-H412
REACH Registrations: Inactive
Precautionary statements: P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P280-P305+P351+P338-P310-P273-P501

Chemistry & industry

Applications

UsesMethyl (-)-(2R,3S)-2,3-epoxy-3-(4methoxyphenyl)propronate is a chiral intermediate and is prepared using newly isolated Galactomyces geotrichum.