pentyl 1-methyl-2-(pyridin-2-ylcarbonyl)hydrazinecarbodithioate structure

3D Mol Similar

pentyl 1-methyl-2-(pyridin-2-ylcarbonyl)hydrazinecarbodithioate

Iupac Name：methyl N-(1H-benzimidazol-2-yl)carbamate

CAS No.：10605-21-7

Molecular Weight：191.18700

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1. Names and Identifiers

1.1 Name: pentyl 1-methyl-2-(pyridin-2-ylcarbonyl)hydrazinecarbodithioate
1.2 Synonyms: AC1L7698 CHEMBL3277737 DTXSID90317477 LP104244 n'-methyl-n'-[(pentylsulfanyl)methanethioyl]pyridine-2-carbohydrazide nsc316174 pentyl n-methyl-n-(pyridine-2-carbonylamino)carbamodithioate ZINC1571692

1.3 CAS No.: 10605-21-7

1.4 CID: 25429

1.5 Molecular Formula: C₃₀H₃₀F₂N₄O₄S (isomer)

1.6 Inchi: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)

1.7 InChkey: TWFZGCMQGLPBSX-UHFFFAOYSA-N

1.8 Canonical Smiles: COC(=O)NC1=NC2=CC=CC=C2N1

1.9 Isomers Smiles: COC(=O)NC1=NC2=CC=CC=C2N1

2. Properties

3.1 Melting point: >300°C(lit.)

3.1 Refractive index: 1.6500 (estimate)

3.1 Flash Point: 225.1°C

3.1 Vapour pressure: 1.5 x 10-4 Pa (25 °C)

3.1 Precise Quality: 191.06900

3.1 PSA: 67.01000

3.1 logP: 1.81420

3. Safety and Handling

4.1 Symbol: GHS08;GHS09;

4.1 Signal Word: DANGER

4.1 Risk Statements: R46; R60; R61; R50/53

4.1 Safety Statements: S53-S45-S60-S61-S36/37

4.1 Hazard Declaration: H340; H360FD; H410

4.1 RIDADR: UN 3077 9/PG 3

4.1 Caution Statement: P201-P273-P308 + P313-P501

4.1 WGK Germany: 3

4.1 RTECS: DD6500000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 1B

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H340 May cause genetic defects H410 Very toxic to aquatic life with long lasting effects H360FD
Precautionary statement(s)
Prevention	P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P308+P313 IF exposed or concerned: Get medical advice/ attention. P391 Collect spillage.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：191.18700g/mol
Molecular Formula：C_₃₀H_₃₀F_₂N_₄O_₄S
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：191.069476538
Monoisotopic Mass：191.069476538
Complexity：222
Rotatable Bond Count：2
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：67
Heavy Atom Count：14
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

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Time: 2022/05/24

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