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Benzamide,2-(acetyloxy)-5-bromo-N-[2,2,2-trichloro-1-(2,2,3,3,4,4-hexafluorobutoxy)ethyl]- structure
Benzamide,2-(acetyloxy)-5-bromo-N-[2,2,2-trichloro-1-(2,2,3,3,4,4-hexafluorobutoxy)ethyl]- structure

Benzamide,2-(acetyloxy)-5-bromo-N-[2,2,2-trichloro-1-(2,2,3,3,4,4-hexafluorobutoxy)ethyl]-

Iupac Name:[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CAS No.:32981-86-5
Molecular Weight:544.597
1. Names and Identifiers
1.1 Name
Benzamide,2-(acetyloxy)-5-bromo-N-[2,2,2-trichloro-1-(2,2,3,3,4,4-hexafluorobutoxy)ethyl]-
1.2 CAS No.
32981-86-5
1.3 CID
154272
1.4 Molecular Formula
C13H12N2O3 (isomer)
1.5 Inchi
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1
1.6 InChkey
YWLXLRUDGLRYDR-ZHPRIASZSA-N
1.7 Canonical Smiles
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
1.8 Isomers Smiles
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
2. 3D Conformer
3. Properties
3.1 Melting Point
231-236℃
3.2 Refractive Index
1.624
3.3 Alpha
-44.5 o (C=1, METHANOL 25 oC)
4. Safety and Handling
4.1 Risk Statements
R23/24/25
4.2 Safety Statements
S28;S36/37/39;S38;S45
4.3 HazardClass
6.1(b)
4.4 PackingGroup
III
4.5 Transport
1544
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Germ cell mutagenicity, Category 1B

Carcinogenicity, Category 1A

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H340 May cause genetic defects

H350 May cause cancer

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

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

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

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

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

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.

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

P314 Get medical advice/attention if you feel unwell.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:544.597g/mol
  • Molecular Formula:C13H12N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.6
  • Exact Mass:544.231
  • Monoisotopic Mass:544.231
  • Complexity:1090
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:160A^2
  • Heavy Atom Count:39
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4PAAAAAAAAAAAAAAAAABIAAAAAAAwYIAAAAAaIACBAAAAGgAACAAAD1SgmAIyCIAABgCI AqDSCAICAAAkAAAIiAFACMgJNjaANRiCcQAl4AELuYfK7PzPgAAAAAAAAABCAAYQADCAAAAAAAAA AA==
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