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Ethyl 2-(4-Hydroxyphenyl)-4-methylthiazole-5-carboxylate Hydrochloride

PubChem CID
136661905
Structure
Ethyl 2-(4-Hydroxyphenyl)-4-methylthiazole-5-carboxylate Hydrochloride_small.png
Ethyl 2-(4-Hydroxyphenyl)-4-methylthiazole-5-carboxylate Hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 399017-10-8
  • Ethyl 2-(4-Hydroxyphenyl)-4-methylthiazole-5-carboxylate Hydrochloride
  • 2-(4-Hydroxyphenyl)-4-methylthiazole-5-carboxylic Acid Ethyl Ester Hydrochloride
  • ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
  • ETHYL 2-(4-HYDROXYPHENYL)-4-METHYL-1,3-THIAZOLE-5-CARBOXYLATE HYDROCHLORIDE
Molecular Weight
299.77 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2019-01-24
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ethyl 2-(4-Hydroxyphenyl)-4-methylthiazole-5-carboxylate Hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C13H13NO3S.ClH/c1-3-17-13(16)11-8(2)14-12(18-11)9-4-6-10(15)7-5-9;/h4-7,15H,3H2,1-2H3;1H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

FNHJNGXGYJUCHA-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCOC(=O)C1=C(N=C(S1)C2=CC=C(C=C2)O)C.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H14ClNO3S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

399017-10-8

2.3.2 European Community (EC) Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
299.77 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
299.0382922 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
299.0382922 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
87.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
292
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Safety and Hazards

6.1 Hazards Identification

6.1.1 GHS Classification

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes

P264+P265, P280, P305+P354+P338, and P317

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

6.1.2 Hazard Classes and Categories

Eye Dam. 1 (100%)

6.2 Regulatory Information

REACH Registered Substance

7 Patents

7.1 WIPO PATENTSCOPE

8 Classification

8.1 UN GHS Classification

9 Information Sources

  1. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    Ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate hydrochloride (1:1) (EC: 835-656-4)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/280487
    Ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate hydrochloride (1:1)
    https://chem.echa.europa.eu/100.271.693
  2. PubChem
  3. GHS Classification (UNECE)
  4. PATENTSCOPE (WIPO)
CONTENTS