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AC1Q3U3W structure
AC1Q3U3W structure

AC1Q3U3W

Iupac Name:(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
CAS No.:84380-01-8
Molecular Weight:272.25124
1. Names and Identifiers
1.1 Name
AC1Q3U3W
1.2 Synonyms

5-(chloromethyl)-3-(3-furyl)-1,2,4-oxadiazole 5-(chloromethyl)-3-(furan-3-yl)-1,2,4-oxadiazole AKOS012608517 EN300-70330 MOLPORT-016-636-356 NE35655 ZINC57218728

1.3 CAS No.
84380-01-8
1.4 CID
158637
1.5 Molecular Formula
C16H14N2O6 (isomer)
1.6 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
1.7 InChkey
BJRNKVDFDLYUGJ-ZIQFBCGOSA-N
1.8 Canonical Smiles
C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O
1.9 Isomers Smiles
C1=CC(=CC=C1O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
2. Properties
3.1 Melting point
195-196℃
3.1 Refractive index
1.65
3.1 Precise Quality
272.09000
3.1 PSA
119.61000
3.1 logP
-1.42910
3. Safety and Handling
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P330 Rinse mouth.

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:272.25124g/mol
  • Molecular Formula:C16H14N2O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:272.08960285
  • Monoisotopic Mass:272.08960285
  • Complexity:279
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:120
  • 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
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