(6AR)-6A-C-formyl-6A-O-methyl-beta-cyclodextrin
- Iupac Name：1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
- CAS No.: 76674-21-0
- Molecular Weight：301.29
- Modify Date.: 2022-04-21 23:02
1. Names and Identifiers
- 1.1 Name
- (6AR)-6A-C-formyl-6A-O-methyl-beta-cyclodextrin
- 1.2 CAS No.
- 76674-21-0
- 1.3 CID
- 91727
- 1.4 Molecular Formula
- C32H34N4O7S (isomer)
- 1.5 Inchi
- InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2
- 1.6 InChkey
- JWUCHKBSVLQQCO-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F
- 1.8 Isomers Smiles
- C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F
2. Properties
- 3.1 Melting point
- 130°
- 3.1 Refractive index
- 1.6
- 3.1 Vapour pressure
- 7.1 x l0-9 Pa (20 °C)
- 3.1 Precise Quality
- 301.10300
- 3.1 PSA
- 50.94000
- 3.1 logP
- 2.49240
3. Safety and Handling
- 4.1 Symbol
- GHS07
- 4.1 Signal Word
- Warning
- 4.1 Risk Statements
- 22-36-20/21/22-11
- 4.1 Safety Statements
- 22-24/25-36-26
- 4.1 Hazard Declaration
- H302
- 4.1 RIDADR
- UN 1648 3/PG 2
- 4.1 WGK Germany
- 3
- 4.1 RTECS
- XZ4825000
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Acute toxicity - Dermal, Category 4
Acute toxicity - Inhalation, Category 4
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed H312 Harmful in contact with skin H332 Harmful if inhaled H412 Harmful to aquatic life with long lasting effects |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P273 Avoid release to the environment. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 301.29g/mol
- Molecular Formula: C32H34N4O7S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 301.10266837
- Monoisotopic Mass: 301.10266837
- Complexity: 365
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 50.9
- Heavy Atom Count: 22
- 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: 1
- CACTVS Substructure Key Fingerprint: AAADccB7IYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwAICAAADETBmAw1EIYIEgCiAiBDJAASAAswgIAdyAAICIiKLiKAmRGEcAAswAMYmAeQwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation
skype