2-(2-(2-Ethoxyethoxy) ethoxy)ethanamine
- Iupac Name：sodium
2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl]
benzimidazol-1-ide
- CAS No.: 117976-90-6
- Molecular Weight：381.42447
- Modify Date.: 2022-04-10 01:51
1. Names and Identifiers
- 1.1 Name
- 2-(2-(2-Ethoxyethoxy) ethoxy)ethanamine
- 1.2 Synonyms
Ethanamine, 2-[2-(2-ethoxyethoxy)ethoxy]-
- 1.3 CAS No.
- 117976-90-6
- 1.4 CID
- 14720269
- 1.5 Molecular Formula
- C33H40N4O9S2 (isomer)
- 1.6 Inchi
- InChI=1S/C18H20N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3;/q-1;+1
- 1.7 InChkey
- KRCQSTCYZUOBHN-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3[N-]2)OCCCOC.[Na+]
- 1.9 Isomers Smiles
- CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3[N-]2)OCCCOC.[Na+]
2. Properties
- 3.1 Density
- 1.7±0.1 g/cm3 (Predicted)
- 3.1 Melting point
- 140-141℃ dec.
- 3.1 Precise Quality
- 381.11200
- 3.1 PSA
- 93.41000
- 3.1 logP
- 3.48420
- 3.1 Appearance
- liquid
3. Safety and Handling
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 WGK Germany
- 3
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Skin irritation, Category 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H315 Causes skin 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. |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 381.42447g/mol
- Molecular Formula: C33H40N4O9S2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 381.11230696
- Monoisotopic Mass: 381.11230696
- Complexity: 446
- Rotatable Bond Count: 8
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 7
- Topological Polar Surface Area: 81.5
- Heavy Atom Count: 26
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 2
- CACTVS Substructure Key Fingerprint: AAADceB7MCBAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHgQAAAAADAzl3ga/1rYIFAqgAzRnZEDK2C1xMrAJ2CA+fJiMbuLkuZuWOCjvgBrI6CcQAAAOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==
7. Realated Product Infomation
skype