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Home> Encyclopedia > Hot Product Listed 5   > 5-Hexenoic acid,4,6,6-trichloro-3,3-dimethyl-, ethyl ester
135459-87-9 structure

5-Hexenoic acid,4,6,6-trichloro-3,3-dimethyl-, ethyl ester

Iupac Name:5-[bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyanothiophene-2-carboxylic acid;strontium
CAS No.:135459-87-9
Molecular Weight:517.518
Molecular Formula:C11H9CLN2O2 (isomer)
Names and Identifiers
Synonyms

ethyl 4,6,6-trichloro-3,3-dimethyl hexeno-5-ate ethyl 4,6,6-trichloro-3,3-dimethyl-hex-5-enoate

Inchi
InChI=1S/C12H10N2O8S.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);;
InChkey
WJKLKWHUBHCSFS-UHFFFAOYSA-N
Canonical Smiles
C(C1=C(SC(=C1C#N)N(CC(=O)O)CC(=O)O)C(=O)O)C(=O)O.[Sr].[Sr]
Isomers Smiles
C(C1=C(SC(=C1C#N)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Sr+2].[Sr+2]
Properties
Density
1.293
Melting Point
>310°C (dec.)
Boiling Point
645.6°Cat760mmHg
Flash Point
218.6°C
HS Code
29349990
Safety and Handling
Risk Statements
20/21/22
Safety Statements
36/37
Safety

Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of Cl.

Toxicity
1.    

orl-rat LD50:3166 mg/kg

    GISAAA    Gigiena i Sanitariya. 55 (7)(1990),93.
2.    

orl-mus LD50:3200 mg/kg

    GISAAA    Gigiena i Sanitariya. 55 (7)(1990),93.
3.    

orl-gpg LD50:3600 mg/kg

    GISAAA    Gigiena i Sanitariya. 55 (7)(1990),93.
Transport
3077
Specification

 Ethyl 3,3-dimethyl-4,6,6-trichloro-5-hexenoate , its cas register number is 59897-92-6. It also can be called BRN 2048863 ; 5-Hexenoic acid, 3,3-dimethyl-4,6,6-trichloro-, ethyl ester . When Ethyl 3,3-dimethyl-4,6,6-trichloro-5-hexenoate (CAS NO.59897-92-6) is heated to decomposition. it emits toxic vapors of Cl.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled

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.

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/...

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

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.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:517.518g/mol
  • Molecular Formula:C11H9CLN2O2
  • Compound Is Canonicalized:True
  • Exact Mass:517.827
  • Monoisotopic Mass:517.827
  • Complexity:555
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:205A^2
  • Heavy Atom Count:25
  • 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:3
  • CACTVS Substructure Key Fingerprint: AAADccBzPABAAAAABAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgQACAAADADB2AQAiYMAAgic BgDQSACjAIBlCBgAiBGITMgKpjLglLGEUQhkwAH42Q6YNwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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