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Home> Hot Product Listed M   > MOLPORT-003-753-877
497-76-7 structure

MOLPORT-003-753-877

Iupac Name:(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
CAS No.:497-76-7
Molecular Weight:272.25100
Molecular Formula:C9H9CLO (isomer)
Names and Identifiers
Synonyms

AK330369 AKOS000441574 AKOS017410988 BS-4233 HTS000266

Inchi
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
InChkey
BJRNKVDFDLYUGJ-RMPHRYRLSA-N
Canonical Smiles
C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O
Isomers Smiles
C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Properties
Melting Point
195-198°C
Vapour
1.9E-13mmHg at 25°C
Refractive Index
-65.5 ° (C=4, H2O)
Alpha
-64 o (C=3)
HS Code
29389090
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
S22; S24/25; S36; S26
Transport
OTH
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 497-76-7 EC: MOLPORT-003-753-877 ·ECHA C&L Inventory for CAS: CAS: 497-76-7 EC: MOLPORT-003-753-877
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

Computational chemical data
  • Molecular Weight:272.25100g/mol
  • Molecular Formula:C9H9CLO
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.7
  • Exact Mass:272.09
  • Monoisotopic Mass:272.09
  • Complexity:279
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:120A^2
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:5
  • 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: AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAACBSwkAMwDoAABgCA ACBCAAACCAAgIAAIiAAGCIgdNiKGMRqieCClwBEPuAfAYAwAAQAAAAAAAAACAAAAAAAAAAAAAAAA AA==
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