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

3D Mol Similar

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

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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

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5. Computational chemical data

Molecular Weight：358.21g/mol
Molecular Formula：C_₁₉H_₂₀N_₂O_₃
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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