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4,4'-((5-(4-(4H-1,2,4-triazol-4-yl)phenoxy)-1,3-phenylene)bis(oxy))dibenzoic acid structure
4,4'-((5-(4-(4H-1,2,4-triazol-4-yl)phenoxy)-1,3-phenylene)bis(oxy))dibenzoic acid structure

4,4'-((5-(4-(4H-1,2,4-triazol-4-yl)phenoxy)-1,3-phenylene)bis(oxy))dibenzoic acid

Iupac Name:ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydron;chloride
CAS No.:989-38-8
Molecular Weight:479.017
1. Names and Identifiers
1.1 Name
4,4'-((5-(4-(4H-1,2,4-triazol-4-yl)phenoxy)-1,3-phenylene)bis(oxy))dibenzoic acid
1.2 CAS No.
989-38-8
1.3 CID
51358423
1.4 Molecular Formula
C5H3D8NO2 (isomer)
1.5 Inchi
InChI=1S/C28H30N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29H,6-8H2,1-5H3;1H
1.6 InChkey
VYXSBFYARXAAKO-UHFFFAOYSA-N
1.7 Canonical Smiles
[H+].CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.[Cl-]
1.8 Isomers Smiles
[H+].CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.[Cl-]
2. Properties
3.1 Melting point
290℃
3.1 Refractive index
1.593
3.1 Precise Quality
478.20200
3.1 PSA
63.83000
3.1 logP
7.22550
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R22
4.1 Safety Statements
S26;S36/37/39
4.1 Hazard Declaration
H302
4.1 RIDADR
25kgs
4.1 WGK Germany
3
4.1 RTECS
DH0175000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Serious eye damage, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H318 Causes serious eye damage

H400 Very toxic to aquatic life

H410 Very 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.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

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:479.017g/mol
  • Molecular Formula:C5H3D8NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:478.2023205
  • Monoisotopic Mass:478.2023205
  • Complexity:868
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:59.9
  • Heavy Atom Count:34
  • 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:3
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