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5-methyl-2-(pyridin-2-yl)phenyl 2,4,6-trimethylbenzoate structure
5-methyl-2-(pyridin-2-yl)phenyl 2,4,6-trimethylbenzoate structure

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