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4-(4-bromoanilino)-3-nitro-1-phenylquinolin-2-one structure
4-(4-bromoanilino)-3-nitro-1-phenylquinolin-2-one structure

4-(4-bromoanilino)-3-nitro-1-phenylquinolin-2-one

Iupac Name:terephthalaldehyde
CAS No.: 623-27-8
Molecular Weight:134.134
Modify Date.: 2022-02-11 09:08
1. Names and Identifiers
1.1 Name
4-(4-bromoanilino)-3-nitro-1-phenylquinolin-2-one
1.2 CAS No.
623-27-8
1.3 CID
12173
1.4 EINECS(EC#)
607-890-5
1.5 Molecular Formula
C6H14O6 (isomer)
1.6 Inchi
InChI=1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H
1.7 InChkey
KUCOHFSKRZZVRO-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC=C1C=O)C=O
1.9 Isomers Smiles
C1=CC(=CC=C1C=O)C=O
2. Properties
3.1 Density
1.177
3.1 Melting point
114-116℃
3.1 Boiling point
260-262℃
3.1 Refractive index
?
3.1 Precise Quality
134.03700
3.1 PSA
34.14000
3.1 logP
1.31160
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 RIDADR
25kgs
4.1 WGK Germany
1
4.1 RTECS
WZ0430000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 134.134g/mol
  • Molecular Formula: C6H14O6
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 134.036779430
  • Monoisotopic Mass: 134.036779430
  • Complexity: 107
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 34.1
  • Heavy Atom Count: 10
  • 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: AAADcYBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIwAIAAAACIAihSgAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiACOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation