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
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101771-63-5
2-(3,5-dimethylphenoxy)-1-(3,5-dimethyl-1-pyrazolyl)ethanone
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