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b-D-Glucopyranose,1,6-anhydro-6-C-iodo-, triacetate, (S)- (9CI) structure
b-D-Glucopyranose,1,6-anhydro-6-C-iodo-, triacetate, (S)- (9CI) structure

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