CAS 144163-97-3 4-Nitrophenyl 1,3-thiazol-5-ylmethyl carbonate (HCID 9882147)

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Basic information

CAS: 144163-97-3
Standard SMILES: O=C(OCc1cncs1)Oc1ccc([N+](=O)[O-])cc1
InChIKey: FTEKBGGQRNJIPQ-UHFFFAOYSA-N
Molecular formula: C11H8N2O5S
Average molar mass: 280.26 g/mol
Monoisotopic mass: 280.01539236

Names & identifiers

Preferred name: 4-Nitrophenyl 1,3-thiazol-5-ylmethyl carbonate
IUPAC: (4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate
English name: ((5-Thiazolyl)methyl)-(4-nitrophenyl)carbonate
Molecular formula: C11H8N2O5S
Molecular weight: 280.26

Names & synonyms

4-nitrophenyl 1,3-thiazol-5-ylmethyl carbonateRefChem:525971680-587-3144163-97-3((5-THIAZOLYL)METHYL)-(4-NITROPHENYL)CARBONATE4-Nitrophenyl (thiazol-5-ylmethyl) carbonateThiazolylmethyl-4-nitrophenylcarbonateCarbonic acid, 4-nitrophenyl 5-thiazolylmethyl ester(4-nitrophenyl) thiazol-5-ylmethyl carbonateMFCD09750981C11H8N2O5S(4-nitrophenyl) 1,3-thiazol-5-ylmethyl Carbonate

Show more names

NCTcarbonic acid 4-nitrophenyl 5-thiazolylmethyl esterRitonavir middle 25-(p-NitrophenoxycarbonyloxyMethyl)4-Nitrophenyl 5-thiazolylmethyl carbonate[(5-Thiazol)Methyl]-(4-nitrophenyl)carbonate((5-Thiazolyl)methyl)-(4-nitrophenyl)carbote

4-Nitrophenyl (1,3-thiazol-5-yl)methyl carbonate4-nitrophenyl thiazol-5-ylmethyl carbonateCarbonic acid, 4-nitrophenyl 5-thiazolylmethyl ester; (4-Nitrophenyl) thiazol-5-ylmethyl carbonate; Thiazolylmethyl-4-nitrophenylcarbonateEC 680-587-3SCHEMBL272963DTXSID10432333FTEKBGGQRNJIPQ-UHFFFAOYSA-NAKOS015889239

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 122 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 328

Physicochemical properties

Melting point: 65 · 65-67°C
Boiling point: 475.3 · 475.3±45.0 °C(Predicted)
Density: 1.485 · 1.485
storage temp.: 2 · Keep in dark place,Sealed in dry,2-8°C
solubility: Chloroform, Ethyl Acetate (Slightly)
form: Solid
pka: 1.86 · 1.86±0.10(Predicted)
color: Pale Yellow
InChI: InChI=1S/C11H8N2O5S/c14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16/h1-5,7H,6H2
InChIKey: FTEKBGGQRNJIPQ-UHFFFAOYSA-N
SMILES: C(OCC1SC=NC=1)(=O)OC1=CC=C([N+]([O-])=O)C=C1
CAS DataBase Reference: 144163 · 144163-97-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 60% (3 of 5) of all reports.

Warning

H315 (40%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 01-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11426

Hazard Classes and CategoriesSkin Irrit. 2 (40%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
REACH Registrations: Active
Precautionary statements: P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c