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2(3H)-Furanone, 4-(diethylamino)dihydro-5-methoxy-, trans- structure
2(3H)-Furanone, 4-(diethylamino)dihydro-5-methoxy-, trans- structure

2(3H)-Furanone, 4-(diethylamino)dihydro-5-methoxy-, trans-

Iupac Name:4-amino-3-(4-chlorophenyl)butanoic acid
CAS No.:1134-47-0
Molecular Weight:213.661
1. Names and Identifiers
1.1 Name
2(3H)-Furanone, 4-(diethylamino)dihydro-5-methoxy-, trans-
1.2 CAS No.
1134-47-0
1.3 CID
2284
1.4 Molecular Formula
C8H15NO2 (isomer)
1.5 Inchi
InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
1.6 InChkey
KPYSYYIEGFHWSV-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=CC=C1C(CC(=O)O)CN)Cl
1.8 Isomers Smiles
C1=CC(=CC=C1C(CC(=O)O)CN)Cl
2. 3D Conformer
3. Properties
3.1 Melting Point
208-210ºC
3.2 Vapour
6.01E-06mmHg at 25°C
3.3 Refractive Index
1.576
4. Safety and Handling
4.1 Risk Statements
R61;R25;R36/37/38;R42/43
4.2 Safety Statements
S52;S22;S36/37/39;S45
4.3 HazardClass
6.1(b)
4.4 Hazard Note
H301; H315; H317; H319; H334; H335; H360
4.5 PackingGroup
III
4.6 Transport
UN 2811
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin irritation, Category 2

Skin sensitization, Category 1

Eye irritation, Category 2

Respiratory sensitization, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H315 Causes skin irritation

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

H335 May cause respiratory irritation

H360 May damage fertility or the unborn child

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.

P272 Contaminated work clothing should not be allowed out of the workplace.

P284 [In case of inadequate ventilation] wear respiratory protection.

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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/...

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

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

P333+P313 If skin irritation or rash 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.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

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

P308+P313 IF exposed or concerned: Get medical advice/ attention.

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:213.661g/mol
  • Molecular Formula:C8H15NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1
  • Exact Mass:213.056
  • Monoisotopic Mass:213.056
  • Complexity:191
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAADQLBmCQwCIBAAgCI AiDSCAACAAAgBQAIiIEAAogIIDKBkxGAYAAkkAAIiAe8yOCOhAAAAAAAAAAIAAAAAAAAAAAAAAAA AA==
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