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4-(1,1-Dimethylethyl)-β-ethylbenzeneethanamine structure
4-(1,1-Dimethylethyl)-β-ethylbenzeneethanamine structure

4-(1,1-Dimethylethyl)-β-ethylbenzeneethanamine

Iupac Name:2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CAS No.:73231-34-2
Molecular Weight:358.21
1. Names and Identifiers
1.1 Name
4-(1,1-Dimethylethyl)-β-ethylbenzeneethanamine
1.2 Synonyms

2-(4-tert-Butylphenyl)-1-butanamine 2-(4-tert-Butylphenyl)butylamine Benzeneethanamine, 4-(1,1-dimethylethyl)-β-ethyl-

1.3 CAS No.
73231-34-2
1.4 CID
114811
1.5 Molecular Formula
C19H20N2O3 (isomer)
1.6 Inchi
InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1
1.7 InChkey
AYIRNRDRBQJXIF-NXEZZACHSA-N
1.8 Canonical Smiles
CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O
1.9 Isomers Smiles
CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](CF)NC(=O)C(Cl)Cl)O
2. Properties
3.1 Melting point
153 °C
3.1 Refractive index
1.548
3.1 Precise Quality
357.000458
3.1 PSA
91.85000
3.1 logP
2.85320
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
26-36
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
DB6034000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 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)

H361 Suspected of damaging fertility or the unborn child

H372 Causes damage to organs through prolonged or repeated exposure

H400 Very toxic to aquatic life

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

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

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

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

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

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

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:358.21g/mol
  • Molecular Formula:C19H20N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:357.0004627
  • Monoisotopic Mass:357.0004627
  • Complexity:447
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:91.8
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:2
  • 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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