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

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
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

5. Computational chemical data
  • Molecular Weight:262.268g/mol
  • Molecular Formula:C18H12N2O6S2
  • 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
  • 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...
  • 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.
  • 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...
  • 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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