5-methyl-2-(pyridin-2-yl)phenyl 2,4,6-trimethylbenzoate
- Iupac Name：N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
- CAS No.: 341031-54-7
- Molecular Weight：532.566
- Modify Date.: 2022-03-28 01:41
1. Names and Identifiers
- 1.1 Name
- 5-methyl-2-(pyridin-2-yl)phenyl 2,4,6-trimethylbenzoate
- 1.2 CAS No.
- 341031-54-7
- 1.3 CID
- 6456015
- 1.4 Molecular Formula
- Rh(C14H10NO3)3 (isomer)
- 1.5 Inchi
- InChI=1S/C22H27FN4O2.C4H6O5/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;5-2(4(8)9)1-3(6)7/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);2,5H,1H2,(H,6,7)(H,8,9)/b17-12-;/t;2-/m.0/s1
- 1.6 InChkey
- LBWFXVZLPYTWQI-IPOVEDGCSA-N
- 1.7 Canonical Smiles
- CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C.C(C(C(=O)O)O)C(=O)O
- 1.8 Isomers Smiles
- CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C.C([C@@H](C(=O)O)O)C(=O)O
2. Properties
- 3.1 Melting point
- 189-191°C
- 3.1 Refractive index
- n20/D 1.455(lit.)
- 3.1 Precise Quality
- 402.23700
- 3.1 PSA
- 77.23000
- 3.1 logP
- 3.86380
3. Safety and Handling
- 4.1 Symbol
- GHS08
- 4.1 Signal Word
- Danger
- 4.1 Risk Statements
- 61-2-48/25-36/37-22-53
- 4.1 Safety Statements
- 53-22-36/37-24/25
- 4.1 Hazard Declaration
- H360-H372
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 Caution Statement
- P201-P308 + P313
- 4.1 WGK Germany
- 2
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Reproductive toxicity, Category 1B
Specific target organ toxicity \u2013 repeated exposure, Category 1
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Danger |
| Hazard statement(s) | H360 May damage fertility or the unborn child H372 Causes damage to organs through prolonged or repeated exposure |
| Precautionary statement(s) | |
| Prevention | P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. |
| Response | 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
5. Computational chemical data
- Molecular Weight: 532.566g/mol
- Molecular Formula: Rh(C14H10NO3)3
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 532.23332757
- Monoisotopic Mass: 532.23332757
- Complexity: 765
- Rotatable Bond Count: 10
- Hydrogen Bond Donor Count: 6
- Hydrogen Bond Acceptor Count: 9
- Topological Polar Surface Area: 172
- Heavy Atom Count: 38
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 2
- CACTVS Substructure Key Fingerprint: AAADcfB7uQAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgBwAAAHwAQCAAADBzhng4yyJPJkgCoAyXyXAKCgCAlAiAImaF4ZNgJcH7A1ZGUYYhltgDJycdfiICOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
7. Realated Product Infomation
-
1574184-57-8
2-(pyridin-2-yl)phenyl 2,4,6-trimethylbenzoate
-
1734-17-4
Phenyl 2,4,6-trimethylbenzoate
-
2282-84-0
Methyl 2,4,6-trimethylbenzoate
-
80521-85-3
1,3,6-trimethylbenzothieno<2,3-c>pyridine
-
113769-26-9
1,3,6-trimethylbenzofuro<2,3-c>pyridine
-
109417-47-2
1,3,9-trimethylbenzofluorene|1,3,9-trimethylbenzo[c]fluorene
-
65036-78-4
phenyl-l3-iodanediyl bis(2,4,6-trimethylbenzoate)
skype