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1,4-Cyclohexanedione ( CASNO:637-88-7 )
- CAS Registry number:
- Iupac name:
- Molecular Formula:
- Molecular Weight:
- Canonical SMILES:
- yellow to beige crystalline powder
- 1.127 g/cm3
- Melting Point:
- Boiling Point:
- 112℃ (19.5026 mmHg)
- Refractive Index:
- Flash Point:
- Very soluble
- Stable. Combustible. Incompatible with strong oxidizing agents.
- HS Code:
- Storage temp:
- Refrigerator (+4°C)
- Computed Properties:
- Molecular Weight:112.12652 [g/mol]
Rotatable Bond Count:0
Topological Polar Surface Area:34.1
Heavy Atom Count:8
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Ring Count:1
Effective Rotor Count:0.8
Conformer Sampling RMSD:0.4
CID Conformer Count:1
- Hazard Codes:
- Xi: Irritant;
- Safety Statements:
- Hazard Note:
Safety Statements: 22-24/25?
S22:Do not breathe dust
S24/25:Avoid contact with skin and eyes
WGK Germany: 3
Hazard Note: Irritant
HS Code: 29142900
Do not breathe the dust of 1,4-Cyclohexanedione?(CAS NO.637-88-7). Avoid 1,4-Cyclohexanedione?(CAS NO.637-88-7) contact with skin and with eyes.
- ?1,4-Cyclohexanedione?(CAS NO.637-88-7)?is the organic compound. This colourless solid is one of the three isomeric cyclohexanediones. This particular diketone is used as a building block in the synthesis of more complex molecules.
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