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2-(2,4-dimethylphenoxy)-1-(3,5-dimethyl-1-pyrazolyl)ethanone structure
2-(2,4-dimethylphenoxy)-1-(3,5-dimethyl-1-pyrazolyl)ethanone structure

2-(2,4-dimethylphenoxy)-1-(3,5-dimethyl-1-pyrazolyl)ethanone

Iupac Name:methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
CAS No.: 54965-21-8
Molecular Weight:265.331
Modify Date.: 2022-03-05 19:50
1. Names and Identifiers
1.1 Name
2-(2,4-dimethylphenoxy)-1-(3,5-dimethyl-1-pyrazolyl)ethanone
1.2 CAS No.
54965-21-8
1.3 CID
2082
1.4 Molecular Formula
C21H32N2O2 (isomer)
1.5 Inchi
InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
1.6 InChkey
HXHWSAZORRCQMX-UHFFFAOYSA-N
1.7 Canonical Smiles
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
1.8 Isomers Smiles
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
2. Properties
3.1 Melting point
208-210℃
3.1 Refractive index
1.634
3.1 Vapour pressure
1.5X10-9 mm Hg at 25 deg C (est)
3.1 Precise Quality
265.08800
3.1 PSA
92.31000
3.1 logP
3.31630
3. Safety and Handling
4.1 Symbol
GHS08
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38;R61
4.1 Safety Statements
S26;S37/39;S45;S53
4.1 Hazard Declaration
H361-H373
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P281
4.1 WGK Germany
2
4.1 RTECS
FD1100000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

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.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

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: 265.331g/mol
  • Molecular Formula: C21H32N2O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 265.08849790
  • Monoisotopic Mass: 265.08849790
  • Complexity: 291
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 92.3
  • Heavy Atom Count: 18
  • 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: AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQQAAAACAiFVgKz2bbJlAioASRifACCgC2hGrAJmTgwdJmIaKLgmZGUIAxokQJoyCcQAAAAAAQAACAAACAACAAAQAAAQAAAAAAAAA==
7. Realated Product Infomation