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

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
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

5. Computational chemical data
  • Molecular Weight:191.18700g/mol
  • Molecular Formula:C30H30F2N4O4S
  • 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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