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diethyl 5-chloro-3-methyl-1H-pyrrole-2,4-dicarboxylate structure
diethyl 5-chloro-3-methyl-1H-pyrrole-2,4-dicarboxylate structure

diethyl 5-chloro-3-methyl-1H-pyrrole-2,4-dicarboxylate

CAS No.:83-79-4
Molecular Weight:394.423
1. Names and Identifiers
1.1 Name
diethyl 5-chloro-3-methyl-1H-pyrrole-2,4-dicarboxylate
1.2 Synonyms

1H-Pyrrole-2,4-dicarboxylic acid,5-chloro-3-methyl-,diethyl ester 5-Chlor-3-methyl-pyrrol-2,4-dicarbonsaeure-diaethylester 5-chloro-3-methyl-pyrrole-2,4-dicarboxylic acid diethyl ester diethyl 2-chloro-4-methylpyrrole-3,5-dicarboxylate diethyl 5-chloro-3-methylpyrrole-2,4-dicarboxylate

1.3 CAS No.
83-79-4
1.4 CID
6758
1.5 Molecular Formula
C15H14FNO4 (isomer)
1.6 Inchi
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
1.7 InChkey
JUVIOZPCNVVQFO-HBGVWJBISA-N
1.8 Canonical Smiles
CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
1.9 Isomers Smiles
CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC
2. 3D Conformer
3. Properties
3.1 Melting Point
159-164℃
3.2 Refractive Index
1.591
3.3 Alpha
-115 º (C=1.4 IN CHLOROFORM)
4. Safety and Handling
4.1 Risk Statements
R25;R36/37/38;R50/53
4.2 Safety Statements
S22;S24/25;S36;S45;S60;S61
4.3 HazardClass
6.1(b)
4.4 PackingGroup
III
4.5 Transport
UN 2811
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

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

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H410 Very toxic to aquatic life with long lasting effects

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.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

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/...

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

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

P391 Collect spillage.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:394.423g/mol
  • Molecular Formula:C15H14FNO4
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.1
  • Exact Mass:394.142
  • Monoisotopic Mass:394.142
  • Complexity:664
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:63.2A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:3
  • 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: AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAA0aIEAAAAAAEiRQAAAGgAAAAAADRSgmAIyBoAABACI AqBSAAACCAAkIAAIiAEGiMgNJzaENRqCOWKl4BUKqYfK7PzOoQADCAAIQABCAAYQABCAAAAAAAAA AA==
8. Question & Answer
  • How is it a polyphenol if it doesn't have a hydroxyl group? If it isn't which subclass would you put it in, and which functional groups does it contain?
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