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Home> Hot Product Listed M   > MOLPORT-007-799-993
6754-58-1 structure

MOLPORT-007-799-993

Iupac Name:(E)-1-[2,
4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)
prop-2-en-1-one
CAS No.:6754-58-1
Molecular Weight:354.39638
Molecular Formula:C22H27N3O2 (isomer)
Names and Identifiers
Synonyms

AKOS001999898 F3382-6146 MCULE-3409091413 n-cyclopentyl-1-((3-fluorobenzyl)thio)-5-oxo-4-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide n-cyclopentyl-1-[(3-fluorobenzyl)thio]-5-oxo-4-propyl-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide ZINC32986123

Inchi
InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
InChkey
ORXQGKIUCDPEAJ-YRNVUSSQSA-N
Canonical Smiles
CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)O)C
Isomers Smiles
CC(=CCC1=C(C=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)O)C
Properties
Melting Point
157-159℃
Refractive Index
1.641
HS Code
29145090
Safety and Handling
Risk Statements
R50/53
Safety Statements
60-61
Transport
UN 3077 9
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 6754-58-1 EC: MOLPORT-007-799-993 ·ECHA C&L Inventory for CAS: CAS: 6754-58-1 EC: MOLPORT-007-799-993
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P273 Avoid release to the environment.

Response

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

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:354.39638g/mol
  • Molecular Formula:C22H27N3O2
  • Exact Mass:354.146724
  • Monoisotopic Mass:354.146724
  • Complexity:515
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:87
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
 
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