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Cyclopentanecarboxylicacid, 1-phenyl-, 2-[2-(dimethylamino)ethoxy]ethyl ester structure
Cyclopentanecarboxylicacid, 1-phenyl-, 2-[2-(dimethylamino)ethoxy]ethyl ester structure

Cyclopentanecarboxylicacid, 1-phenyl-, 2-[2-(dimethylamino)ethoxy]ethyl ester

Iupac Name:[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2-(2,4,5,7-tetrabromo-3,6-dihydroxyxanthen-10-ium-9-yl)benzoic acid
CAS No.:68988-92-1
Molecular Weight:933.304
1. Names and Identifiers
1.1 Name
Cyclopentanecarboxylicacid, 1-phenyl-, 2-[2-(dimethylamino)ethoxy]ethyl ester
1.2 Synonyms

1-Phenyl-1-cyclopentanecarboxylic acid 2-[2-(dimethylamino)ethoxy]ethyl ester 1-Phenylcyclopentanecarboxylic acid 2-[2-(dimethylamino)ethoxy]ethyl ester 2-(2-(dimethylamino)ethoxy)ethyl 1-phenylcyclopentanecarboxylate 2-(2-dimethylaminoethoxy)ethanol-1-phenyl-cyclopentylcarboxylate 2-(2-dimethylaminoethyloxy)ethyl 1-phenylcyclopentane-1-carboxylate 2(2-Dimethylethoxy)ethanol-1-phenylcyclopentyl-1-carboxylate 2-[2-(dimethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carb 2-[2-(dimethylamino)ethoxy]ethyl 1-phenylcyclopentanecarboxylate 2ZBF31C62F AC1L2GY7 AC1Q68D3 CHEMBL2105230 cyclopentanecarboxylic acid, 1-phenyl-, 2-(2-(dimethylamino)ethoxy) ethyl ester DTXSID80160777 minepentate minepentate [ban:inn] minepentato minepentato [inn-spanish] minepentatum minepentatum [inn-latin] OR217297 ucb 1549 ucb-1549 unii-2zbf31c62f ZINC1842997

1.3 CAS No.
68988-92-1
1.4 CID
25113599
1.5 Molecular Formula
C29H44O10 (isomer)
1.6 Inchi
InChI=1S/C20H8Br4O5.C16H18N3S/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h1-6H,(H2-,25,26,27,28);5-10H,1-4H3/q;+1/p+1
1.7 InChkey
AXIKDPDWFVPGOD-UHFFFAOYSA-O
1.8 Canonical Smiles
CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.C1=CC=C(C(=C1)C2=C3C=C(C(=C(C3=[O+]C4=C(C(=C(C=C24)Br)O)Br)Br)O)Br)C(=O)O
1.9 Isomers Smiles
CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.C1=CC=C(C(=C1)C2=C3C=C(C(=C(C3=[O+]C4=C(C(=C(C=C24)Br)O)Br)Br)O)Br)C(=O)O
2. Properties
2.1 Melting Point
-98℃
2.2 Boiling Point
°Cat760mmHg
2.3 Vapour
97.68 mm of Hg (@ 20°C)
2.4 Refractive Index
1.52-1.522
2.5 Flash Point
100.7°C
3. Safety and Handling
3.1 Risk Statements
R11;R23/25
3.2 Safety Statements
S16;S2;S7;S24/25
3.3 PackingGroup
II
3.4 Transport
OTH
3.5 Safety
Poison by intravenous route. Moderately toxic by ingestion. Human systemic effects by ingestion: central nervous system disorders. When heated to decomposition it emits toxic fumes of NOx.
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

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.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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.

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:933.304g/mol
  • Molecular Formula:C29H44O10
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:932.83639
  • Monoisotopic Mass:928.84049
  • Complexity:1070
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:123
  • Heavy Atom Count:49
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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