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Home> Hot Product Listed P   > Piperazine,1-[2-(2-pyridinyl)ethyl]-
6952-59-6 structure

Piperazine,1-[2-(2-pyridinyl)ethyl]-

Iupac Name:3-bromobenzonitrile
CAS No.:6952-59-6
EINECS(EC#): 282-309-2
Molecular Weight:182.01736
Molecular Formula:C33H42O13 (isomer)
Names and Identifiers
Synonyms

1-[2-(2-Pyridinyl)ethyl]piperazine 1-[2-(2-Pyridyl)ethyl]piperazine 1-[2-(Pyridin-2-yl)ethyl]piperazine Piperazine, 1-[2-(2-pyridinyl)ethyl]-

Inchi
InChI=1/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChkey
STXAVEHFKAXGOX-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC(=C1)Br)C#N
Properties
Melting Point
38-41℃
Boiling Point
533.2°Cat760mmHg
Refractive Index
1.606
Flash Point
123°C
HS Code
29269095
Safety and Handling
Risk Statements
R20/21/22;R36/37/38
Safety Statements
S26;S36/37/39
HazardClass
6.1
Safety
Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36/37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
HazardClass:IRRITANT
Hazard Note:Irritant
PackingGroup
III
Transport
3276
Specification

The CAS register number of 1-[2-(2-Pyridinyl)ethyl]piperazine is 53345-15-6. It also can be called as Piperazine,1-[2-(2-pyridinyl)ethyl]- and the IUPAC name about this chemical is 1-(2-pyridin-2-ylethyl)piperazine. It belongs to the Piperidine.

Physical properties about 1-[2-(2-Pyridinyl)ethyl]piperazine are: (1)ACD/LogP: 0.28; (2)ACD/LogD (pH 5.5): -3.01; (3)ACD/LogD (pH 7.4): -1.48; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 19.37Å2; (12)Index of Refraction: 1.531; (13)Molar Refractivity: 57.26 cm3; (14)Molar Volume: 185 cm3; (15)Polarizability: 22.7x10-24cm3; (16)Surface Tension: 39.7 dyne/cm; (17)Enthalpy of Vaporization: 54.66 kJ/mol; (18)Boiling Point: 306.1 °C at 760 mmHg; (19)Vapour Pressure: 0.000786 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: n1c(cccc1)CCN2CCNCC2
(2)InChI: InChI=1/C11H17N3/c1-2-5-13-11(3-1)4-8-14-9-6-12-7-10-14/h1-3,5,12H,4,6-10H2
(3)InChIKey: NJUNCRDVGUBYCB-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C11H17N3/c1-2-5-13-11(3-1)4-8-14-9-6-12-7-10-14/h1-3,5,12H,4,6-10H2
(5)Std. InChIKey: NJUNCRDVGUBYCB-UHFFFAOYSA-N

Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H315 Causes skin irritation

H319 Causes serious eye irritation

H332 Harmful if inhaled

H335 May cause respiratory irritation

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.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

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

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

P332+P313 If skin irritation occurs: Get medical advice/attention.

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.

Storage

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

Computational chemical data
  • Molecular Weight:182.01736g/mol
  • Molecular Formula:C33H42O13
  • XLogP3-AA:1.8
  • Exact Mass:180.952712
  • Monoisotopic Mass:180.952712
  • Complexity:135
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:23.8
  • Heavy Atom Count:9
  • 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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Recommended Suppliers
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  • Fax:+86-0592-5567629
  • Tel:86-371-86658258
  • Fax:86-371-86658258
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  • Fax:86-25-83453275
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