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Home> Hot Product Listed 5   > 5-(2-hydroxyethoxymethyl)-8-quinolinol
32222-06-3 structure

5-(2-hydroxyethoxymethyl)-8-quinolinol

Iupac Name:(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CAS No.:32222-06-3
Molecular Weight:416.646
Molecular Formula:C14H13NO4 (isomer)
Names and Identifiers
Synonyms

5-((2-hydroxyethoxy)methyl)quinolin-8-ol 8-quinolinol, 5-[(2-hydroxyethoxy)methyl]- AK320938 AKOS027326017 MOLPORT-019-869-092

Inchi
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
InChkey
GMRQFYUYWCNGIN-NKMMMXOESA-N
Canonical Smiles
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
Isomers Smiles
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H]
(C3=C)O)O)C
Properties
Melting Point
119-121°C
Refractive Index
1.547
Safety and Handling
Risk Statements
R26/27/28;R63
Safety Statements
S36/37/39;S45
HazardClass
6.1(a)
Hazard Note
H300
PackingGroup
I
Transport
UN 2811
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 1

Acute toxicity - Dermal, Category 1

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

H310 Fatal in contact with skin

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P262 Do not get in eyes, on skin, or on clothing.

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

P201 Obtain special instructions before use.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P310 Immediately call a POISON CENTER/doctor/\u2026

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

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:416.646g/mol
  • Molecular Formula:C14H13NO4
  • Compound Is Canonicalized:True
  • Exact Mass:416.329
  • Monoisotopic Mass:416.329
  • Complexity:688
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:60.7A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGAAAAAAGgAACAAAD1SggAICAAAAAgCA AiBCAAAAAAAgAAAACAAAAAgIFAIAAQAAQAAFwAAIkAOA4PQPgAAAAAAAAAAAAAAQACAAAQAACAAA AA==
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