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AK-66741 structure
AK-66741 structure

AK-66741

Iupac Name:(1,1-diacetyloxy-3-oxo-1$l^{5},2-benziodoxol-1-yl) acetate
CAS No.:87413-09-0
Molecular Weight:424.143
1. Names and Identifiers
1.1 Name
AK-66741
1.2 Synonyms

3-chloro-2-ethoxy-5-ethylbenzaldehyde AJ-107976 AKOS015848564 BG00308661 CTK6G0147 TR-070331 ZINC42784148

1.3 CAS No.
87413-09-0
1.4 CID
159087
1.5 Molecular Formula
C22H30N4O4S (isomer)
1.6 Inchi
InChI=1S/C13H13IO8/c1-8(15)19-14(20-9(2)16,21-10(3)17)12-7-5-4-6-11(12)13(18)22-14/h4-7H,1-3H3
1.7 InChkey
NKLCNNUWBJBICK-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(=O)OI1(C2=CC=CC=C2C(=O)O1)(OC(=O)C)OC(=O)C
1.9 Isomers Smiles
CC(=O)OI1(C2=CC=CC=C2C(=O)O1)(OC(=O)C)OC(=O)C
2. Properties
3.1 Melting point
130-133℃
3.1 Precise Quality
423.96600
3.1 PSA
105.20000
3.1 logP
1.95370
3. Safety and Handling
4.1 Symbol
GHS03;GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
R40;R8
4.1 Safety Statements
S17;S23;S24/25;S36/37
4.1 Packing Group
4.1 Hazard Class
5.1
4.1 Hazard Declaration
H272; H302 + H312 + H332; H315; H319; H335
4.1 RIDADR
UN 1593 6
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H315 Causes skin irritation

H319 Causes serious eye irritation

H332 Harmful if inhaled

H335 May cause respiratory irritation

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.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

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

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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:424.143g/mol
  • Molecular Formula:C22H30N4O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.7
  • Exact Mass:423.96551
  • Monoisotopic Mass:423.96551
  • Complexity:499
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:105
  • Heavy Atom Count:22
  • 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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