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Hydrazinecarboxamide,N-(4-butoxyphenyl)-2-[(1-methyl-1H-pyrrol-2-yl)methylene]- structure
Hydrazinecarboxamide,N-(4-butoxyphenyl)-2-[(1-methyl-1H-pyrrol-2-yl)methylene]- structure

Hydrazinecarboxamide,N-(4-butoxyphenyl)-2-[(1-methyl-1H-pyrrol-2-yl)methylene]-

Iupac Name:(2R)-2-[(1R)-2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
CAS No.:125971-96-2
Molecular Weight:417.47200
1. Names and Identifiers
1.1 Name
Hydrazinecarboxamide,N-(4-butoxyphenyl)-2-[(1-methyl-1H-pyrrol-2-yl)methylene]-
1.2 Synonyms

119034-04-7 1H-Pyrrole-2-carboxaldehyde, 1-methyl-, 4-(p-butoxyphenyl)semicarbazone Hydrazinecarboxamide, N-(4-butoxyphenyl)-2-((1-methyl-1H-pyrrol-2-yl)methylene)- Hydrazinecarboxamide, N-(4-butoxyphenyl)-2-((1-methyl-1H-pyrrol-2-yl)methylene)- (9CI) Semicarbazide, 4-(p-butoxyphenyl)-1-((1-methyl-2-pyrrolyl)methylene)-

1.3 CAS No.
125971-96-2
1.4 CID
9909872
1.5 Molecular Formula
C17H34O (isomer)
1.6 Inchi
InChI=1S/C26H24FNO3/c1-17(2)24(29)23(26(31)28-21-11-7-4-8-12-21)22(18-9-5-3-6-10-18)25(30)19-13-15-20(27)16-14-19/h3-17,22-23H,1-2H3,(H,28,31)
1.7 InChkey
SNPBHOICIJUUFB-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)C(=O)C(C(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)F)C(=O)NC3=CC=CC=C3
1.9 Isomers Smiles
CC(C)C(=O)C(C(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)F)C(=O)NC3=CC=CC=C3
2. Properties
3.1 Density
1.6±0.1 g/cm3
3.2 Melting Point
196-198ºC
3.3 Vapour
0mmHg at 25°C
3.4 Refractive Index
1.599
3.5 Flash Point
229.4°C
3. Safety and Handling
4.1 Safety

A poison by ingestion. When heated to decomposition it emits toxic vapors of NOx.

4.2 Specification

 Semicarbazide, 4-(p-butoxyphenyl)-1-((1-methyl-2-pyrrolyl)methylene)- (CAS NO.119034-04-7) is also called as  1H-Pyrrole-2-carboxaldehyde, 1-methyl-, 4-(p-butoxyphenyl)semicarbazone ; Hydrazinecarboxamide, N-(4-butoxyphenyl)-2-((1-methyl-1H-pyrrol-2-yl)methylene)- (9CI) .

4.3 Toxicity
1.    

orl-mus LD50:550 µg/kg

    YHHPAL    Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal. 24 (1989),822.
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:417.47200g/mol
  • Molecular Formula:C17H34O
  • Compound Is Canonicalized:True
  • XLogP3-AA:5.7
  • Exact Mass:417.17402179
  • Monoisotopic Mass:417.17402179
  • Complexity:614
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:63.2
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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