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Home> Hot Product Listed S   > SCHEMBL5411553
33419-42-0 structure

SCHEMBL5411553

Iupac Name:(5S,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CAS No.:33419-42-0
Molecular Weight:588.562
Molecular Formula:C10H12O (isomer)
Names and Identifiers
Synonyms

2,4-dichloro-3-fluorophenol AK354222 AKOS027349991

Inchi
InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15?,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
InChkey
VJJPUSNTGOMMGY-MRAJQDPKSA-N
Canonical Smiles
CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O
Isomers Smiles
C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)
[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O
Properties
Melting Point
236-251℃
Refractive Index
-110.5 ° (C=0.6, CHCl3)
Safety and Handling
Risk Statements
R45;R22
Safety Statements
S53;S45
HazardClass
6.1(a)
Hazard Note
H302; H350
PackingGroup
II
Transport
3249
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 33419-42-0 EC: SCHEMBL5411553 ·ECHA C&L Inventory for CAS: CAS: 33419-42-0 EC: SCHEMBL5411553
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H350 May cause cancer

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:588.562g/mol
  • Molecular Formula:C10H12O
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.6
  • Exact Mass:588.184
  • Monoisotopic Mass:588.184
  • Complexity:969
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:13
  • Topological Polar Surface Area:161A^2
  • Heavy Atom Count:42
  • Defined Atom Stereocenter Count:9
  • 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: AAADcfB4PAAAAAAAAAAAAAAAAAAAASJAAAA0aMECAAAAAEjRQAAAGgAACAAADRSwmAMyDoAABgCI AiDSCAACCAAgIAAAiAEGiIgdNzKGMRqicCMlwBUPuAfK6PyOoAABCAAQQADAAAYQADCAAAAAAAAA AA==
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