b-D-Glucopyranose,1,6-anhydro-6-C-iodo-, triacetate, (S)- (9CI)
- Iupac Name：4-methoxybenzaldehyde
- CAS No.: 123-11-5
- Molecular Weight：136.14792
- Modify Date.: 2022-03-08 11:31
1. Names and Identifiers
- 1.1 Name
- b-D-Glucopyranose,1,6-anhydro-6-C-iodo-, triacetate, (S)- (9CI)
- 1.2 CAS No.
- 123-11-5
- 1.3 CID
- 31244
- 1.4 Molecular Formula
- C20H22O6 (isomer)
- 1.5 Inchi
- InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
- 1.6 InChkey
- ZRSNZINYAWTAHE-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- COC1=CC=C(C=C1)C=O
- 1.8 Isomers Smiles
- COC1=CC=C(C=C1)C=O
2. Properties
- 3.1 Melting point
- -1℃
- 3.1 Refractive index
- 1.571-1.574
- 3.1 Vapour pressure
- 0.0249mmHg at 25°C
- 3.1 Precise Quality
- 136.05200
- 3.1 PSA
- 26.30000
- 3.1 logP
- 1.50770
3. Safety and Handling
- 4.1 Risk Statements
- R22
- 4.1 Safety Statements
- 26-45-36/37-16-7
- 4.1 Packing Group
- I; II; III
- 4.1 Hazard Class
- IRRITANT
- 4.1 RIDADR
- 225kgs
- 4.1 WGK Germany
- 1
- 4.1 RTECS
- BZ2625000
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 136.14792g/mol
- Molecular Formula: C20H22O6
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 136.052429494
- Monoisotopic Mass: 136.052429494
- Complexity: 104
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 26.3
- 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyBoAABACIAihSgAACCAAkIAAIiAEGCMgMJjKENRqAMSAkwBEIqYeIzADOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation
-
34685-55-7
.β.-Glucopyranose, 1,6-anhydro-, triacetate (en)
-
74774-10-0
b-D-Glucopyranose,1,6-anhydro-6-C-bromo-, triacetate, (6S)- (9CI)
-
74774-15-5
b-D-Glucopyranose,1,6-anhydro-6-C-methoxy-, triacetate, (R)- (9CI)
-
74774-16-6
b-D-Glucopyranose,1,6-anhydro-6-C-methoxy-, triacetate, (S)- (9CI)
-
74774-23-5
b-D-Glucopyranose,1,6-anhydro-6,6-di-C-bromo-, triacetate (9CI)
-
74774-17-7
b-D-Glucopyranose,6-C-(acetyloxy)-1,6-anhydro-, triacetate, (S)- (9CI)
-
74774-11-1
b-D-Glucopyranose,1,6-anhydro-6-C-(phenylthio)-, triacetate, (6R)- (9CI)
skype