2- iodine -6- fluoro formamide
- Iupac Name：[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoate;dodecyl hydrogen sulfate
- CAS No.: 3521-62-8
- Molecular Weight：1056.39000
- Modify Date.: 2022-03-06 08:47
1. Names and Identifiers
- 1.1 Name
- 2- iodine -6- fluoro formamide
- 1.2 Synonyms
2- iodine -6- fluoro formamide 2-Fluoro-6-iodobenzamide Benzamide, 2-fluoro-6-iodo-
- 1.3 CAS No.
- 3521-62-8
- 1.4 CID
- 441371
- 1.5 Molecular Formula
- C12H11NO (isomer)
- 1.6 Inchi
- InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1
- 1.7 InChkey
- AWMFUEJKWXESNL-JZBHMOKNSA-N
- 1.8 Canonical Smiles
- CCCCCCCCCCCCOS(=O)(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O
- 1.9 Isomers Smiles
- CCCCCCCCCCCCOS(=O)(=O)O.CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O
2. Properties
- 3.1 Melting point
- 135-140ºC dec.
- 3.1 Refractive index
- 1.6550 (estimate)
- 3.1 Precise Quality
- 1055.64000
- 3.1 PSA
- 271.96000
- 3.1 logP
- 7.55400
3. Safety and Handling
- 4.1 Symbol
- GHS07, GHS08
- 4.1 Signal Word
- Danger
- 4.1 Risk Statements
- R22; R42/43
- 4.1 Safety Statements
- S22-S36
- 4.1 Hazard Declaration
- H302-H317-H334
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 Caution Statement
- P261-P280-P342 + P311
- 4.1 WGK Germany
- 3
- 4.1 RTECS
- KF5775000
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Skin sensitization, Category 1
Respiratory sensitization, Category 1
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |   |
| Signal word | Danger |
| Hazard statement(s) | H302 Harmful if swallowed H317 May cause an allergic skin reaction H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection. P284 [In case of inadequate ventilation] wear respiratory protection. |
| 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/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/... |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 1056.39000g/mol
- Molecular Formula: C12H11NO
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 1055.64263642
- Monoisotopic Mass: 1055.64263642
- Complexity: 1550
- Rotatable Bond Count: 22
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 19
- Topological Polar Surface Area: 272
- Heavy Atom Count: 72
- Defined Atom Stereocenter Count: 18
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 2
- CACTVS Substructure Key Fingerprint: AAADcfB+PgBAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAACAAADXzxgAcCCAMABoAIAICQCDAAAAAAAAAAAAEIAAATEBYAgAAnQAAHIAAXAAHK7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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