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

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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

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6. Computational chemical data

Molecular Weight：514.629g/mol
Molecular Formula：C_₃₇H_₇₄CLNO
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==

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8. Question & Answer

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