3D Mol Similar

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

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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

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5. Computational chemical data

Molecular Weight：272.25124g/mol
Molecular Formula：C_₁₆H_₁₄N_₂O_₆
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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