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Cyclohexanamine,N-hydroxy-N-nitroso-, potassium salt (1:1) structure
Cyclohexanamine,N-hydroxy-N-nitroso-, potassium salt (1:1) structure

Cyclohexanamine,N-hydroxy-N-nitroso-, potassium salt (1:1)

Iupac Name:(4-methoxyphenyl)methanol
CAS No.:105-13-5
Molecular Weight:138.16
1. Names and Identifiers
1.1 Name
Cyclohexanamine,N-hydroxy-N-nitroso-, potassium salt (1:1)
1.2 Synonyms

N-Cyclohexyldiazeniumdioxy-Kalium N-cyclohexyl-N-nitrosohydroxylamine, potassium salt N-Nitroso-N-(potassiooxy)cyclohexanamine

1.3 CAS No.
105-13-5
1.4 CID
7738
1.5 Molecular Formula
C52H66N10O11 (isomer)
1.6 Inchi
InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
1.7 InChkey
MSHFRERJPWKJFX-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC=C(C=C1)CO
1.9 Isomers Smiles
COC1=CC=C(C=C1)CO
2. 3D Conformer
3. Properties
3.1 Density
1.81
3.2 Melting Point
22-25 °C(lit.)
3.3 Boiling Point
°Cat760mmHg
3.4 Vapour
0.00679mmHg at 25°C
3.5 Refractive Index
n20/D 1.544(lit.)
4. Safety and Handling
4.1 Risk Statements
22-36/37/38-63-62-41-37/38-20/21/22
4.2 Safety Statements
26-36-45-36/37/39
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H315 Causes skin irritation

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

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

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:138.16g/mol
  • Molecular Formula:C52H66N10O11
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.1
  • Exact Mass:138.068
  • Monoisotopic Mass:138.068
  • Complexity:85.3
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:29.5A^2
  • 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCA AiBCAAACCAAgIAAIiAAGCIgMNiKEMRqAcCAkwBEIuAeA4CwOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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