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1-methoxy-2-nitro-8,9-dihydro-5H-benzo[7]annulen-6(7H)-one structure
1-methoxy-2-nitro-8,9-dihydro-5H-benzo[7]annulen-6(7H)-one structure

1-methoxy-2-nitro-8,9-dihydro-5H-benzo[7]annulen-6(7H)-one

Iupac Name:(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CAS No.: 70288-86-7
Molecular Weight:875.106
Modify Date.: 2022-03-14 04:46
1. Names and Identifiers
1.1 Name
1-methoxy-2-nitro-8,9-dihydro-5H-benzo[7]annulen-6(7H)-one
1.2 Synonyms

1-Methoxy-2-nitro-5 1-Méthoxy-2-nitro-5 1-methoxy-2-nitro-5,7,8,9-tetrahydro-6H-benzo[7]annulen-6-one 6H-Benzocyclohepten MFCD30470932

1.3 CAS No.
70288-86-7
1.4 CID
6427057
1.5 Molecular Formula
C3H8O3S2 (isomer)
1.6 Inchi
InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26?,28?,30-,31-,33?,34-,35-,36-,37-,38-,39-,40+,41?,42?,43?,44?,45?,47+,48?/m0/s1
1.7 InChkey
AZSNMRSAGSSBNP-ZLRQRZFZSA-N
1.8 Canonical Smiles
CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
1.9 Isomers Smiles
CCC(C)C1C(CC[C@@]2(O1)C[C@@H]3CC(O2)C/C=C(/C(C(/C=C/C=C/4\COC5C4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H](C([C@@H](O6)C)O[C@H]7C[C@@H](C([C@@H](O7)C)O)OC)OC)\C)C
2. Properties
3.1 Density
1.3±0.1 g/cm3 (Predicted)
3.1 Melting point
155~157℃
3.1 Boiling point
480.8±45.0 °C at 760 mmHg (Predicted)
3.1 Precise Quality
874.50800
3.1 PSA
170.06000
3.1 logP
5.60140
3. Safety and Handling
4.1 Symbol
GHS06;GHS08;
4.1 Signal Word
DANGER
4.1 Risk Statements
61-25-36-36/38-22
4.1 Safety Statements
53-26-45-36
4.1 Packing Group
II
4.1 Hazard Class
6.1(a)
4.1 Hazard Declaration
H300; H351; H360D
4.1 RIDADR
UN 2811 6.1/PG 2
4.1 Caution Statement
Missing Phrase - N15.00950417
4.1 WGK Germany
3
4.1 RTECS
IH7891500
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

Acute toxicity - Dermal, Category 3

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

H311 Toxic in contact with skin

H400 Very toxic to aquatic life

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.

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

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

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

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: 875.106g/mol
  • Molecular Formula: C3H8O3S2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.1
  • Exact Mass: 874.50785703
  • Monoisotopic Mass: 874.50785703
  • Complexity: 1680
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 14
  • Topological Polar Surface Area: 170
  • Heavy Atom Count: 62
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count: 10
  • Defined Bond Stereocenter Count: 3
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB8PAAAAAAAAAAAAAAAAAAAASAAAAAkSJEiAAAAAEAAAAAAGgAACAAADVSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAAgZFBYAIQAiUAAF4AAPsAPK7OzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • What is ivermectin? Apr 24 2022
    Ivermectin is a medication used to treat many types of parasite infestations. This includes head lice, scabies, river blindness, strongyloidiasis, trichuriasis, ascariasis, and lymphatic filariasis. It can be taken by mouth or applied to the skin for external infestations. Use in the eyes should be...
  • Q: Why are some people under the impression that Ivermectin is effective against COVID-19? A: Because they are gullible enough to believe the Ivermectin propaganda Ivermectin does not work, Merck is the company that makes Ivermectin has publicly stated that Ivermectin does not work against Covid-19...
  • The results of one very high-dose in vitro study and lots of anecdotal evidence got this hailed as another “wonder drug” but, like hydroxychloroquine, it’s gradually emerging that the conclusion will be “no use at all” and will be just as dangerous as HCQ. The fact that the manufacturer, Merck...
  • Q: What are ivermectin tablets used for? A: They are used to kill worms in cows, horses and dogs Ivermectin tablets and injections are a veterinary drug used to kill worms and parasites in farm animals and large dogs Ivermectin does not work to kill viruses Ivermectin does not kill Covid-19 Ivermec...
8. Realated Product Infomation