2,5-Dihydro-1-[3-(phenylmethyl)phenyl]-1H-pyrrole structure

3D Mol Similar

2,5-Dihydro-1-[3-(phenylmethyl)phenyl]-1H-pyrrole

Iupac Name：3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

CAS No.：191732-72-6

Molecular Weight：259.26062

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1. Names and Identifiers

1.1 Name: 2,5-Dihydro-1-[3-(phenylmethyl)phenyl]-1H-pyrrole
1.2 Synonyms: 1-(3-Benzylphenyl)-2,5-dihydropyrrole 1H-Pyrrole, 2,5-dihydro-1-[3-(phenylmethyl)phenyl]-

1.3 CAS No.: 191732-72-6

1.4 CID: 216326

1.5 Molecular Formula: C₁₈H₂₃N₃O₄ (isomer)

1.6 Inchi: InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)

1.7 InChkey: GOTYRUGSSMKFNF-UHFFFAOYSA-N

1.8 Canonical Smiles: C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N

1.9 Isomers Smiles: C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N

2. Properties

3.1 Melting point: 269-271°C

3.1 Refractive index: 1.672

3.1 Vapour pressure: 5.2E-15mmHg at 25°C

3.1 Precise Quality: 259.09600

3.1 PSA: 92.50000

3.1 logP: 0.87770

3. Safety and Handling

4.1 Risk Statements: 20/21/22

4.1 Safety Statements: 36/37

4.1 Hazard Class: IRRITANT

4.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H360 May damage fertility or the unborn child H372 Causes damage to organs through prolonged or repeated exposure
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.
Response	P308+P313 IF exposed or concerned: Get medical advice/ attention. P314 Get medical advice/attention if you feel unwell.
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：259.26062g/mol
Molecular Formula：C_₁₈H_₂₃N_₃O_₄
Compound Is Canonicalized：True
XLogP3-AA：_0.5
Exact Mass：259.09569129
Monoisotopic Mass：259.09569129
Complexity：437
Rotatable Bond Count：1
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：92.5
Heavy Atom Count：19
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

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