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Home> Hot Product Listed 1   > 1,2,2,2-tetrachloroethyl n,n-diethylcarbamate
127-40-2 structure

1,2,2,2-tetrachloroethyl n,n-diethylcarbamate

Iupac Name:(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CAS No.:127-40-2
Molecular Weight:568.886
Molecular Formula:C22H12BRCL2NO2S (isomer)
Names and Identifiers
Synonyms

AC1N5ZKF AKOS024340228 carbamic acid, diethyl-, 1,2,2,2-tetrachloroethyl ester MCULE-5320330470

Inchi
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m1/s1
InChkey
KBPHJBAIARWVSC-JUUKCSAQSA-N
Canonical Smiles
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C
Isomers Smiles
CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C
(=CC(CC2(C)C)O)C)/C)/C
Properties
Melting Point
183 °C
Vapour
8.45E-23mmHg at 25°C
Refractive Index
1.582
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
Transport
1kg/can
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:568.886g/mol
  • Molecular Formula:C22H12BRCL2NO2S
  • Compound Is Canonicalized:True
  • Exact Mass:568.428
  • Monoisotopic Mass:568.428
  • Complexity:1270
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.5A^2
  • Heavy Atom Count:42
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:9
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAAAgCA AiBCAAAAAAAgAAAICAAAAAgIFAIAAQAAUAAEwAAIkAOAwMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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