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
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