METHYL 3-(2-CHLORO-4-FLUOROPHENOXY)-N-(6-METHOXYPYRIDIN-3-YL)AZETIDINE-1-CARBIMIDOTHIOATE(WXG02465)
- Iupac Name:methyl pyridine-3-carboxylate
- CAS No.: 93-60-7
- Molecular Weight:137.13598
- Modify Date.: 2022-03-08 17:42
1. Names and Identifiers
- 1.1 Name
- METHYL 3-(2-CHLORO-4-FLUOROPHENOXY)-N-(6-METHOXYPYRIDIN-3-YL)AZETIDINE-1-CARBIMIDOTHIOATE(WXG02465)
- 1.2 Synonyms
1-Azetidinecarboximidothioic acid, 3-(2-chloro-4-fluorophenoxy)-N-(6-methoxy-3-pyridinyl)-, methyl ester Methyl 3-(2-chloro-4-fluorophenoxy)-N-(6-methoxy-3-pyridinyl)-1-azetidinecarbimidothioate MFCD30489533
- 1.3 CAS No.
- 93-60-7
- 1.4 CID
- 7151
- 1.5 Molecular Formula
- C11H11N3O2 (isomer)
- 1.6 Inchi
- InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
- 1.7 InChkey
- YNBADRVTZLEFNH-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- COC(=O)C1=CN=CC=C1
- 1.9 Isomers Smiles
- COC(=O)C1=CN=CC=C1
2. Properties
- 3.1 Density
- 1.29±0.1 g/cm3(Predicted)
- 3.1 Melting point
- 38-43℃
- 3.1 Refractive index
- 1.5323 (estimate)
- 3.1 Vapour pressure
- 0.4 hPa (25 °C)
- 3.1 Precise Quality
- 137.04800
- 3.1 PSA
- 39.19000
- 3.1 logP
- 0.86820
- 3.1 pKa
- 6.12±0.40(Predicted)
3. Safety and Handling
- 4.1 Symbol
- GHS07
- 4.1 Signal Word
- Warning
- 4.1 Risk Statements
- R36/38
- 4.1 Safety Statements
- S26;S37/39
- 4.1 Hazard Declaration
- H315-H319-H335
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 Caution Statement
- P305 + P351 + P338
- 4.1 WGK Germany
- 3
- 4.1 RTECS
- QT1925000
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Skin irritation, Category 2
Eye irritation, Category 2
2.2 GHS label elements, including precautionary statements
Pictogram(s) | |
Signal word | Warning |
Hazard statement(s) | H315 Causes skin irritation H319 Causes serious eye irritation |
Precautionary statement(s) | |
Prevention | P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. |
Response | P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. |
Storage | none |
Disposal | none |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 137.13598g/mol
- Molecular Formula: C11H11N3O2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 137.047678466
- Monoisotopic Mass: 137.047678466
- Complexity: 125
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 39.2
- Heavy Atom Count: 10
- 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: AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAAAAAADADBmgY+iJIIFACoAjD3TACCgCA1AiAI2CE4bNgIJvrAtZmEMYhmwAHI6caYEQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation