3D Mol Similar

1-OCTYLPIPERAZINE

: Iupac Name：1-octylpiperazine; CAS No.: 54256-45-0; Molecular Weight：198.354; Modify Date.: 2022-11-22 15:46; Introduction:
1-OCTYLPIPERAZINE, with the chemical formula C12H26N2 and CAS registry number 54256-45-0, is a compound known for its applications in various industries. This colorless liquid, also referred to as N-Octylpiperazine, is characterized by its piperazine functional group. It is commonly used as a building block in the synthesis of pharmaceuticals, agrochemicals, and surfactants. 1-OCTYLPIPERAZINE has been found to exhibit antimicrobial and antifungal properties, making it a valuable ingredient in the development of new drugs and treatments. Additionally, it is used as a corrosion inhibitor in the petroleum industry. Overall, 1-OCTYLPIPERAZINE plays a crucial role in various chemical processes and offers a wide range of applications in different fields.
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1. Names and Identifiers

: 1.1 Name; 1-OCTYLPIPERAZINE; 1.2 Synonyms; 1-(1-OCTYL)-PIPERAZINE 1-N-OCTYLPIPERAZINE 1-OCTYLPIPERAZINE MFCD00958407 Octylpiperazine RARECHEM AH CK 0147

1.3 CAS No.: 54256-45-0

1.4 CID: 2737099

1.5 Molecular Formula: C12H26N2 (isomer)

1.6 Inchi: InChI=1S/C12H26N2/c1-2-3-4-5-6-7-10-14-11-8-13-9-12-14/h13H,2-12H2,1H3

1.7 InChIkey: RRZDZQLIIMBIDL-UHFFFAOYSA-N

1.8 Canonical Smiles: CCCCCCCCN1CCNCC1

1.9 Isomers Smiles: CCCCCCCCN1CCNCC1

2. Properties

2.1 Density: 0.836 g/mL at 25 °C(lit.)

2.1 Boiling point: 273.6 °C at 760 mmHg

2.1 Refractive index: n20/D 1.4670(lit.)

2.1 Flash Point: 88 °C

2.1 Precise Quality: 198.21000

2.1 PSA: 15.27000

2.1 logP: 2.51880

2.1 Solubility: at 25 deg C (mg/L): 1673

2.2 Appearance: Colorless Liquid

2.3 Color/Form: Colorless

2.4 Water Solubility: at 25 deg C (mg/L): 1673

2.5 StorageTemp: Keep in dark place,Sealed in dry,Room Temperature

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R10

3.1 Safety Statements: 26

3.1 Hazard Class: 3

3.1 Hazard Declaration: H226-H315-H319-H335

3.1 RIDADR: UN 1993 3

3.1 Caution Statement: P261-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 Safety: Hazard Codes: Xi
Risk Statements: 10-36/37/38
R10:Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RIDADR: UN 1993 3/PG 3
WGK Germany: 3
Hazard Note: Irritant

3.2 Specification: 1-Octylpiperazinato , with CAS number of 54256-45-0, can be called piperazine, 1-octyl- ; 1-Octylpiperazine ; 1-(n-Octyl)piperazine 97% ; 1-(1-Octyl)-piperazine .

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Synthesis Route

54256-45-0Total: 3 Synthesis Route

110-85-0 84 Suppliers

111-83-1 254 Suppliers

54256-45-0 30 Suppliers

Literatures:
Collection of Czechoslovak Chemical Communications, , vol. 47, # 4 p. 1130 - 1138
Yield: ~52%

110-85-0 84 Suppliers

111-85-3 144 Suppliers

54256-45-0 30 Suppliers

Literatures:
US2415787 , ;
Yield: null

110-85-0 84 Suppliers

629-27-6 54 Suppliers

54256-45-0 30 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 76, p. 1164
Yield: null

6. Precursor and Product

precursor:

629-27-6

111-85-3

111-83-1

110-85-0

7. Computational chemical data

Molecular Weight: 198.354g/mol
Molecular Formula: C₁₂H₂₆N₂
Compound Is Canonicalized: True
XLogP3-AA: 3
Exact Mass: 198.209598838
Monoisotopic Mass: 198.209598838
Complexity: 120
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 15.3
Heavy Atom Count: 14
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: AAADceBzAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHAAQAAAACADBAAQCAAPAAAAAAAAAAAAAAAAAAAAAAIAIAAAAQAIAgAAUAAAAEACAAAEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Recommended Suppliers

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Price:
Time: 2019/11/25

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