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Carbamodithioic acid,N-butyl-, ethyl ester structure
Carbamodithioic acid,N-butyl-, ethyl ester structure

Carbamodithioic acid,N-butyl-, ethyl ester

Iupac Name:2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CAS No.:144701-48-4
Molecular Weight:514.629
1. Names and Identifiers
1.1 Name
Carbamodithioic acid,N-butyl-, ethyl ester
1.2 Synonyms

56134-96-4 Butyldithiocarbamic acid ethyl ester Carbamodithioic acid,N-butyl-, ethyl ester Carbamodithioicacid, butyl-, ethyl ester (9CI) CTK5A4682 DTXSID20204664 EINECS 260-007-1 Ethyl butylcarbamodithioate Ethyl butyldithiocarbamate ethyl N-butylcarbamodithioate n-butyl dithiourethan N-ButyldithiocarbaminsA currencyureA currencythylester NS00033461

1.3 CAS No.
144701-48-4
1.4 CID
65999
1.5 Molecular Formula
C37H74CLNO (isomer)
1.6 Inchi
InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
1.7 InChkey
RMMXLENWKUUMAY-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C
1.9 Isomers Smiles
CCCC1=NC2=C(C=C(C=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C5=NC6=CC=CC=C6N5C)C
2. 3D Conformer
3. Properties
3.1 Melting Point
261-263°C
3.2 Vapour
0mmHg at 25°C
3.3 Refractive Index
1.624
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S22;S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

No signal word.

Hazard statement(s)

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:514.629g/mol
  • Molecular Formula:C37H74CLNO
  • Compound Is Canonicalized:True
  • Exact Mass:514.237
  • Monoisotopic Mass:514.237
  • Complexity:831
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:72.9A^2
  • Heavy Atom Count:39
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADceB/sAAAAAAAAAAAAAAAAAAAAWLAAAAwYMGAAAAAAFgB/gAAHgAACAAADAjBnwQz2LcMEgCo AybybACCgC0lEqAJ2CE4fNiIbrLAnZGUcQhswAPI2aeYyOCOyAACQAASACCQAASAACQAQAAAAAAA AA==
8. Question & Answer
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