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5-bromo-N'-{3-nitrobenzoyl}-2-furohydrazide structure
5-bromo-N'-{3-nitrobenzoyl}-2-furohydrazide structure

5-bromo-N'-{3-nitrobenzoyl}-2-furohydrazide

Iupac Name:fluoren-9-one
CAS No.: 486-25-9
Molecular Weight:180.20202
Modify Date.: 2022-03-11 22:35
1. Names and Identifiers
1.1 Name
5-bromo-N'-{3-nitrobenzoyl}-2-furohydrazide
1.2 Synonyms

2-Furancarboxylic acid, 5-bromo-, 2-(3-nitrobenzoyl)hydrazide 5-Bromo-N'-(3-nitrobenzoyl)-2-furohydrazide 5-bromo-N'-(3-nitrobenzoyl)furan-2-carbohydrazide 5-bromo-N'-[(3-nitrophenyl)carbonyl]furan-2-carbohydrazide MFCD02760038

1.3 CAS No.
486-25-9
1.4 CID
10241
1.5 Molecular Formula
C19H23ClN2S (isomer)
1.6 Inchi
InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H
1.7 InChkey
YLQWCDOCJODRMT-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)C3=CC=CC=C3C2=O
1.9 Isomers Smiles
C1=CC=C2C(=C1)C3=CC=CC=C3C2=O
2. Properties
3.1 Density
1.4±0.1 g/cm3 (Predicted)
3.1 Melting point
81-85℃
3.1 Boiling point
760.9±70.0 °C at 760 mmHg (Predicted)
3.1 Refractive index
1.6309 (99 C)
3.1 Flash Point
322.4±31.5 °C (Predicted)
3.1 Vapour pressure
8.01E-05mmHg at 25°C
3.1 Precise Quality
180.05800
3.1 PSA
17.07000
3.1 logP
2.89800
3.1 pKa
9.43±0.23(Predicted)
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 Packing Group
II; III
4.1 Hazard Class
4.1
4.1 RIDADR
25kgs
4.1 WGK Germany
3
4.1 RTECS
LL8925000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

No signal word.

Hazard statement(s)

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

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: 180.20202g/mol
  • Molecular Formula: C19H23ClN2S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 180.057514874
  • Monoisotopic Mass: 180.057514874
  • Complexity: 222
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 17.1
  • Heavy Atom Count: 14
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBwIAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAGgAAAAAADASAmAAwAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCOgAAAAAAQAAAAAAAAACAAAQAACAAAAA==
7. Realated Product Infomation