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Product No: AB3221

Ethyl 2-bromothiazole-4-carboxylate, 97%

Name: Ethyl 2-bromothiazole-4-carboxylate
Brand: Chempure

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CAS Number

100367-77-9

Molecular Weight

236.09

Formula

C6H6BrNO2S

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IUPAC name	ethyl 2-bromo-1,3-thiazole-4-carboxylate
canonical smiles	CCOC(=O)C1=CSC(=N1)Br
inchi	InChI=1S/C6H6BrNO2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3
inchi key	CNHISCQPKKGDPO-UHFFFAOYSA-N
molecular formula	C6H6BrNO2S
synonyms	Ethyl 2-bromothiazole-4-carboxylate 100367-77-9 ethyl 2-bromo-1,3-thiazole-4-carboxylate 4-Thiazolecarboxylic acid, 2-bromo-, ethyl ester 2-Bromothiazole-4-carboxylic acid ethyl ester

Computed Properties

Molecular Weight:	236.09 g/mol
XLogP3:	2.5
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	3
Exact Mass:	234.93026 g/mol
Monoisotopic Mass:	234.93026 g/mol
Topological Polar Surface Area:	67.4 Å²
Heavy Atom Count:	11
Formal Charge:	0
Complexity:	156
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

2-Acetylpyridine

Methyl 2-furoate

Ethyl 2-furoate

2-Furylacetone

2-Pentanoylfuran

2-Acetyl-1-pyrroline

2-Propionylfuran

Picolinamide

Pyridine-2-carbothioamide

1-(6-Methyl-2-pyrazinyl)ethanone

Ethyl picolinate

Methyl picolinate

Methyl 3-iodobenzoate

Methyl 3-bromobenzoate

3'-Bromoacetophenone

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (33.33%) Skin Irrit. 2 (66.67%) Eye Irrit. 2A (66.67%) STOT SE 3 (100%)
precautionary statement codes	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (33.33%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (66.67%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (66.67%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (33.33%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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Documentation

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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	ethyl 2-bromo-1,3-thiazole-4-carboxylate
canonical smiles	CCOC(=O)C1=CSC(=N1)Br
inchi	InChI=1S/C6H6BrNO2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3
inchi key	CNHISCQPKKGDPO-UHFFFAOYSA-N
molecular formula	C6H6BrNO2S
synonyms	Ethyl 2-bromothiazole-4-carboxylate 100367-77-9 ethyl 2-bromo-1,3-thiazole-4-carboxylate 4-Thiazolecarboxylic acid, 2-bromo-, ethyl ester 2-Bromothiazole-4-carboxylic acid ethyl ester

Computed Properties

Molecular Weight:	236.09 g/mol
XLogP3:	2.5
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	3
Exact Mass:	234.93026 g/mol
Monoisotopic Mass:	234.93026 g/mol
Topological Polar Surface Area:	67.4 Å²
Heavy Atom Count:	11
Formal Charge:	0
Complexity:	156
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

2-Acetylpyridine

Methyl 2-furoate

Ethyl 2-furoate

2-Furylacetone

2-Pentanoylfuran

2-Acetyl-1-pyrroline

2-Propionylfuran

Picolinamide

Pyridine-2-carbothioamide

1-(6-Methyl-2-pyrazinyl)ethanone

Ethyl picolinate

Methyl picolinate

Methyl 3-iodobenzoate

Methyl 3-bromobenzoate

3'-Bromoacetophenone

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (33.33%) Skin Irrit. 2 (66.67%) Eye Irrit. 2A (66.67%) STOT SE 3 (100%)
precautionary statement codes	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (33.33%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (66.67%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (66.67%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (33.33%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Product No: AB3221

Ethyl 2-bromothiazole-4-carboxylate, 97%

Product No: AB3221

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AB3221

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?