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Cyclopentaneacetonitrile,2,2,3-trimethyl-, (1R-trans)- (9CI) structure
Cyclopentaneacetonitrile,2,2,3-trimethyl-, (1R-trans)- (9CI) structure

Cyclopentaneacetonitrile,2,2,3-trimethyl-, (1R-trans)- (9CI)

Iupac Name:N,N-dimethylpyridin-4-amine
CAS No.:1122-58-3
Molecular Weight:122.171
1. Names and Identifiers
1.1 Name
Cyclopentaneacetonitrile,2,2,3-trimethyl-, (1R-trans)- (9CI)
1.2 Synonyms

2-[(1r,3s)-2,2,3-trimethylcyclopentyl]acetonitrile cyclopentaneacetonitrile, 2,2,3-trimethyl-, (1r-trans)- (9ci)

1.3 CAS No.
1122-58-3
1.4 CID
14284
1.5 Molecular Formula
C10H17N (isomer)
1.6 Inchi
InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3
1.7 InChkey
VHYFNPMBLIVWCW-UHFFFAOYSA-N
1.8 Canonical Smiles
CN(C)C1=CC=NC=C1
2. 3D Conformer
3. Properties
3.1 Melting Point
108-113℃
3.2 Vapour
0.431mmHg at 25°C
3.3 Refractive Index
n20/D 1.431
4. Safety and Handling
4.1 Risk Statements
R24/25;R34
4.2 Safety Statements
S26;S28;S36/37/39;S45
4.3 HazardClass
8
4.3 Hazard Note
H302; H311; H315; H319; H335; H351
4.4 PackingGroup
II
4.5 Transport
UN 1760/2811
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 2

Skin irritation, Category 2

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 3

Specific target organ toxicity \u2013 single exposure, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H310 Fatal in contact with skin

H315 Causes skin irritation

H318 Causes serious eye damage

H331 Toxic if inhaled

H370 Causes damage to organs

H411 Toxic 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.

P262 Do not get in eyes, on skin, or on clothing.

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.

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

P273 Avoid release to the environment.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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

P310 Immediately call a POISON CENTER/doctor/\u2026

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

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.

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

P311 Call a POISON CENTER/doctor/\u2026

P308+P311 IF exposed or concerned: Call a POISON CENTER/doctor/...

P391 Collect spillage.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:122.171g/mol
  • Molecular Formula:C10H17N
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.3
  • Exact Mass:122.084
  • Monoisotopic Mass:122.084
  • Complexity:75
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:16.1A^2
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBjAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAACAjBEgQ+wJMIEACg ADRnRACCgCAxAiAI2CA4ZJgIIGLA0dGEJAhggADIyAYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Question & Answer
  • General Description 4-Dimethylaminopyridine (DMAP) is a derivative of pyridine with the chemical formula (CH3)2NC5H4N. This colourless solid is of interest because it is more basic than pyridine, owing to the resonance stabilisation from the NMe2 substituent. Chemical Properties DMAP (m.p. 112-113&...
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