2H-Pyran-2,4(3H)-dione,3-[(4-bromophenyl)methyl]-6-(4-chlorophenyl)dihydro-3,5,5-trimethyl- structure

3D Mol Similar

2H-Pyran-2,4(3H)-dione,3-[(4-bromophenyl)methyl]-6-(4-chlorophenyl)dihydro-3,5,5-trimethyl-

Iupac Name：3-methyl-1H-indole

CAS No.：83-34-1

Molecular Weight：131.178

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1. Names and Identifiers

1.1 Name: 2H-Pyran-2,4(3H)-dione,3-[(4-bromophenyl)methyl]-6-(4-chlorophenyl)dihydro-3,5,5-trimethyl-
1.2 Synonyms: 3-(4-bromobenzyl)-6-(4-chlorophenyl)-3,5,5-trimethyldihydro-2h-pyran-2,4(3h)-dione 3-[(4-bromophenyl)methyl]-6-(4-chlorophenyl)-3,5,5-trimethyl-3h-5,6-dihydropyr an-2,4-dione A2773/0117437 AKOS001729221 AKOS022018972 c21h20brclo3 MCULE-1504564753 MOLPORT-000-720-021 sr-01000538013 SR-01000538013-1 ST045597 STK767826 STOCK2S-61393

1.3 CAS No.: 83-34-1

1.4 CID: 6736

1.5 Molecular Formula: C₁₁H₁₆N₂O₃ (isomer)

1.6 Inchi: InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3

1.7 InChkey: ZFRKQXVRDFCRJG-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=CNC2=CC=CC=C12

1.9 Isomers Smiles: CC1=CNC2=CC=CC=C12

2. Properties

3.1 Melting point: 95-98℃

3.1 Refractive index: 1.5666 (100 C)

3.1 Precise Quality: 131.07300

3.1 PSA: 15.79000

3.1 logP: 2.47630

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S36

4.1 WGK Germany: 2

4.1 RTECS: NM0350000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：131.178g/mol
Molecular Formula：C_₁₁H_₁₆N_₂O_₃
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：131.073499291
Monoisotopic Mass：131.073499291
Complexity：122
Rotatable Bond Count：0
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：0
Topological Polar Surface Area：15.8
Heavy Atom Count：10
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

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