CAS
94108-19-7 Purity
96%
94108-19-7 Purity
96%
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2-Phenoxyethyl N-[4-[(3,5-dinitro-2-thienyl)azo]-3-methylphenyl]-N-ethyl-beta-alaninate
CAS
94108-23-3
Catalog Number
ACM94108233
Category
Other Products
Molecular Weight
527.549600 [g/mol]
Molecular Formula
C24H25N5O7S
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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
Canonical 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
10
H-Bond Donor
0
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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