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Home> Encyclopedia > Hot Product Listed 5   > 5-Hexenoic acid,4,6,6-trichloro-3,3-dimethyl-, ethyl ester
1049787-82-7 structure

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

Iupac Name:2-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)ethanamine;hydrochloride
CAS No.:1049787-82-7
Molecular Weight:308.206
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/C15H14ClN3.ClH/c16-10-4-5-13-12(9-10)11(6-7-17)15(19-13)14-3-1-2-8-18-14;/h1-5,8-9,19H,6-7,17H2;1H
InChkey
GPUCTLRRCHXKDT-UHFFFAOYSA-N
Canonical Smiles
C1=CC=NC(=C1)C2=C(C3=C(N2)C=CC(=C3)Cl)CCN.Cl
Properties
Density
1.293
Boiling Point
645.6°Cat760mmHg
Flash Point
218.6°C
HS Code
2933990090
Safety and Handling
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.
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

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:308.206g/mol
  • Molecular Formula:C11H9CLN2O2
  • Compound Is Canonicalized:True
  • Exact Mass:307.064
  • Monoisotopic Mass:307.064
  • Complexity:299
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:2
  • Heavy Atom Count:20
  • 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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