3,9'-Bi-9H-carbazole, 9-[1,1'-biphenyl]-3-yl- structure

3D Mol Similar

3,9'-Bi-9H-carbazole, 9-[1,1'-biphenyl]-3-yl-

Iupac Name：(2E)-2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one

CAS No.：482-89-3

Molecular Weight：262.268

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1. Names and Identifiers

1.1 Name: 3,9'-Bi-9H-carbazole, 9-[1,1'-biphenyl]-3-yl-
1.2 Synonyms: 9-([1,1′-Biphenyl]-3-yl)-9H- 3,9'-bi-9H-carbazole 9-([1,1′-Biphenyl]-3-yl)-9H-3,9-bicarbazole

1.3 CAS No.: 482-89-3

1.4 CID: 10215

1.5 Molecular Formula: C₁₈H₁₂N₂O₆S₂ (isomer)

1.6 Inchi: InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H

1.7 InChkey: QQILFGKZUJYXGS-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O

1.9 Isomers Smiles: C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O

2. Properties

3.1 Density: 1.363±0.06 g/cm3(Predicted)

3.1 Melting point: 390-392℃ (dec.)

3.1 Refractive index: 1.709

3.1 Vapour pressure: 1.27E-06mmHg at 25°C

3.1 Precise Quality: 262.07400

3.1 PSA: 58.20000

3.1 logP: 3.09080

3. Safety and Handling

4.1 Symbol: GHS08

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S36

4.1 Packing Group: I

4.1 Hazard Declaration: H373

4.1 RIDADR: 50kgs

4.1 Caution Statement: P260

4.1 WGK Germany: 1

4.1 RTECS: DU2988400

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H373 May cause damage to organs through prolonged or repeated exposure
Precautionary statement(s)
Prevention	P260 Do not breathe dust/fume/gas/mist/vapours/spray.
Response	P314 Get medical advice/attention if you feel unwell.
Storage	none
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：262.268g/mol
Molecular Formula：C_₁₈H_₁₂N_₂O_₆S_₂
Compound Is Canonicalized：True
XLogP3-AA：2.7
Exact Mass：262.074227566
Monoisotopic Mass：262.074227566
Complexity：448
Rotatable Bond Count：1
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：65.4
Heavy Atom Count：20
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

6. Question & Answer

Indigo synthesis from anthranilic acid [closed] Nov 15 2021
Synthesis of indigo: In place of anthranilic acid or aniline, you can simply use 2-nitrobenzaldehyde (see: Baeyer–Drewson indigo synthesis ). For the mechanism of the reaction see: WIKIPEDIA . Method : Place about 0.1   g ( 100   m g ) " style="position: relative;" tabindex="0" i...
Origin of different colour for thio analogue of indigo from blue to red Sep 23 2021
Why the thio analogue of indigo is red? What is the reason behind change of colour from indigo to red just by change of N to S. What I get is that there will be electronegativity, lone pair availability, MO energy factors playing here but I am not getting exact answer.
Synthesis of indigo from anthranilic acid - reaction not taking place Jun 25 2021
I was trying to synthesise indigo via the Heumann indigo synthesis (II.), which involves heating antrhanilic acid and chloroacetic acid, both dissolved in isopropanol. After heating up, a hydroxide or another strong base is added to form indigo I have slightly altered the synthesis process, added t...
Do indigo and leuco-indigo have fully conjugated pi systems? Jun 20 2021
I've just come across a figure indicating the positions of conjugated bonds in indigo and leucoindigo, and I'm quite confused about why both molecules aren't fully conjugated. My reasoning is as follows: Both carbons above and below the bond are sp 2 hybridized and have π electrons. The carbon to ...

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