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Home> Encyclopedia >   /  Alcohol & Hydroxybenzene & Ether  /  Antibiotic and antimicrobial agents  /  Fungicide  /  Pharmaceutical Intermediates  /  Organic Intermediate
9,9',9''-(5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,2,3-triyl) tris(3,6-dimethyl-9H-carbazole) structure
9,9',9''-(5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,2,3-triyl) tris(3,6-dimethyl-9H-carbazole) structure

9,9',9''-(5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,2,3-triyl) tris(3,6-dimethyl-9H-carbazole)

Iupac Name:1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CAS No.:107534-96-3
Molecular Weight:307.82
1. Names and Identifiers
1.1 Name
9,9',9''-(5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,2,3-triyl) tris(3,6-dimethyl-9H-carbazole)
1.2 Synonyms

9H-Carbazole, 9,9',9''-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,2,3-benzenetriyl]tris[3,6-dimethyl- TmCzTrz

1.3 CAS No.
107534-96-3
1.4 CID
86102
1.5 Molecular Formula
C58H90S4 (isomer)
1.6 Inchi
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
1.7 InChkey
PXMNMQRDXWABCY-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
1.9 Isomers Smiles
CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
2. Properties
3.1 Melting point
102-105°C
3.1 Refractive index
1.5800 (estimate)
3.1 Vapour pressure
7.6E-10mmHg at 25°C
3.1 Precise Quality
307.14500
3.1 PSA
50.94000
3.1 logP
3.34150
3. Safety and Handling
4.1 Symbol
GHS07, GHS08, GHS09
4.1 Signal Word
Warning
4.1 Risk Statements
22-51/53-63
4.1 Safety Statements
2-22-36/37-61
4.1 Packing Group
III
4.1 Hazard Class
9
4.1 Hazard Declaration
H302-H361d-H411
4.1 RIDADR
UN 3077 9/PG 3
4.1 Caution Statement
P273-P281
4.1 WGK Germany
3
4.1 RTECS
XZ4803270
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Reproductive toxicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H361 Suspected of damaging fertility or the unborn child

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

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

5. Computational chemical data
  • Molecular Weight:307.82g/mol
  • Molecular Formula:C58H90S4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:307.1451400
  • Monoisotopic Mass:307.1451400
  • Complexity:326
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:50.9
  • Heavy Atom Count:21
  • 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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