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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Basic Organic Chemicals  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals  /  Organic Intermediates
Carbamic acid,[1,2-dihydro-2-oxo-1-[2-oxo-2-[[3,3,3-trifluoro-2-hydroxy-1-(1-methylethyl)propyl]amino]ethyl]-3-pyridinyl]-, 4-chlorophenyl ester structure
Carbamic acid,[1,2-dihydro-2-oxo-1-[2-oxo-2-[[3,3,3-trifluoro-2-hydroxy-1-(1-methylethyl)propyl]amino]ethyl]-3-pyridinyl]-, 4-chlorophenyl ester structure

Carbamic acid,[1,2-dihydro-2-oxo-1-[2-oxo-2-[[3,3,3-trifluoro-2-hydroxy-1-(1-methylethyl)propyl]amino]ethyl]-3-pyridinyl]-, 4-chlorophenyl ester

Iupac Name:cyclohexane-1,3-dione
CAS No.:504-02-9
Molecular Weight:112.12652
1. Names and Identifiers
1.1 Name
Carbamic acid,[1,2-dihydro-2-oxo-1-[2-oxo-2-[[3,3,3-trifluoro-2-hydroxy-1-(1-methylethyl)propyl]amino]ethyl]-3-pyridinyl]-, 4-chlorophenyl ester
1.2 CAS No.
504-02-9
1.3 CID
10434
1.4 Molecular Formula
C8H11ClO2 (isomer)
1.5 Inchi
InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
1.6 InChkey
HJSLFCCWAKVHIW-UHFFFAOYSA-N
1.7 Canonical Smiles
C1CC(=O)CC(=O)C1
1.8 Isomers Smiles
C1CC(=O)CC(=O)C1
2. Properties
3.1 Melting point
101-105℃
3.1 Refractive index
1.473?
3.1 Precise Quality
112.05200
3.1 PSA
34.14000
3.1 logP
0.69860
3. Safety and Handling
4.1 Risk Statements
S24/25
4.1 Safety Statements
S24/25
4.1 RIDADR
25kgs
4.1 WGK Germany
3
4.1 RTECS
GV0350000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H318 Causes serious eye damage

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

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:112.12652g/mol
  • Molecular Formula:C8H11ClO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:0
  • Exact Mass:112.052429494
  • Monoisotopic Mass:112.052429494
  • Complexity:113
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:34.1
  • Heavy Atom Count:8
  • 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
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5 5-dimethyl-1 3-cyclohexanedione nmr CAS No. 504-02-9
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