2-Phenoxyethyl N-[4-[(3,5-dinitro-2-thienyl)azo]-3-methylphenyl]-N-ethyl-beta-alaninate

Name: 2-Phenoxyethyl N-[4-[(3,5-dinitro-2-thienyl)azo]-3-methylphenyl]-N-ethyl-beta-alaninate
SKU: ACM94108233
Rating: 5 (1 reviews)

CAS

94108-23-3

Catalog Number

ACM94108233

Category

Other Products

Molecular Weight

527.549600 [g/mol]

Molecular Formula

C₂₄H₂₅N₅O₇S

COA MSDS SDS Spec Sheet

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Specification

Synonyms

EINECS 302-362-8, 2-Phenoxyethyl N-(4-((3,5-dinitro-2-thienyl)azo)-3-methylphenyl)-N-ethyl-beta-alaninate, 94108-23-3

IUPAC Name

2-phenoxyethyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate

SMILES

CCN(CCC(=O)OCCOC1=CC=CC=C1)C2=CC(=C(C=C2)N=NC3=C(C=C(S3)[N+](=O)[O-])[N+](=O)[O-])C

InChI Key

FQGKQTRMFPRMQB-UHFFFAOYSA-N

Boiling Point

700.5ºC at 760mmHg

Flash Point

377.5ºC

Density

1.36g/cm³

EC Number

302-362-8

Exact Mass

527.14700

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of 2-Phenoxyethyl N-[4-[(3,5-dinitro-2-thienyl)azo]-3-methylphenyl]-N-ethyl-beta-alaninate?

The molecular formula is C24H25N5O7S.

When was the structure of 2-Phenoxyethyl N-[4-[(3,5-dinitro-2-thienyl)azo]-3-methylphenyl]-N-ethyl-beta-alaninate created and modified?

The structure was created on 2009-08-20 and modified on 2023-12-30.

What is the IUPAC name of 2-Phenoxyethyl N-[4-[(3,5-dinitro-2-thienyl)azo]-3-methylphenyl]-N-ethyl-beta-alaninate?

The IUPAC name is 2-phenoxyethyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate.

What is the InChI of 2-Phenoxyethyl N-[4-[(3,5-dinitro-2-thienyl)azo]-3-methylphenyl]-N-ethyl-beta-alaninate?

The InChI is InChI=1S/C24H25N5O7S/c1-3-27(12-11-23(30)36-14-13-35-19-7-5-4-6-8-19)18-9-10-20(17(2)15-18)25-26-24-21(28(31)32)16-22(37-24)29(33)34/h4-10,15-16H,3,11-14H2,1-2H3.

What is the InChIKey of 2-Phenoxyethyl N-[4-[(3,5-dinitro-2-thienyl)azo]-3-methylphenyl]-N-ethyl-beta-alaninate?

The InChIKey is FQGKQTRMFPRMQB-UHFFFAOYSA-N.

How many hydrogen bond donor counts does 2-Phenoxyethyl N-[4-[(3,5-dinitro-2-thienyl)azo]-3-methylphenyl]-N-ethyl-beta-alaninate have?

It has 0 hydrogen bond donor counts.

What is the XLogP3-AA value of 2-Phenoxyethyl N-[4-[(3,5-dinitro-2-thienyl)azo]-3-methylphenyl]-N-ethyl-beta-alaninate?

The XLogP3-AA value is 6.

What is the exact mass of 2-Phenoxyethyl N-[4-[(3,5-dinitro-2-thienyl)azo]-3-methylphenyl]-N-ethyl-beta-alaninate?

The exact mass is 527.147 g/mol.

How many hydrogen bond acceptor counts does 2-Phenoxyethyl N-[4-[(3,5-dinitro-2-thienyl)azo]-3-methylphenyl]-N-ethyl-beta-alaninate have?

It has 11 hydrogen bond acceptor counts.

Is 2-Phenoxyethyl N-[4-[(3,5-dinitro-2-thienyl)azo]-3-methylphenyl]-N-ethyl-beta-alaninate the canonicalized compound?

Yes, it is canonicalized.

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