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Home> Hot Product Listed T   > T0520-3708
1843-05-6 structure

T0520-3708

Iupac Name:(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CAS No.:1843-05-6
Molecular Weight:326.43
Molecular Formula:C15H16CLN3O3S (isomer)
Names and Identifiers
Synonyms

2-({5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)-n-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-n-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide AC1MZONO AKOS000903858 MCULE-9171874387 MOLPORT-009-594-161 Z21481537 ZINC9562138

Inchi
InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3
InChkey
QUAMTGJKVDWJEQ-UHFFFAOYSA-N
Canonical Smiles
CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
Properties
Melting Point
47-49 °C(lit.)
Vapour
5.25E-09mmHg at 25°C
Refractive Index
1.6000 (estimate)
HS Code
29145090
Safety and Handling
Risk Statements
36/37/38-50/53-43
Safety Statements
26-36-61-60-36/37
PackingGroup
Z01
Transport
UN 3077 9/PG 3
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 1000PLUS view >
Registered companies:
Registrant / Supplier details Latest dossier received
BASF Italia S.p.A. 2017
BASF SE 2014
REACH24H CONSULTING GROUP 2015
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

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.

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.

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:326.43g/mol
  • Molecular Formula:C15H16CLN3O3S
  • Compound Is Canonicalized:True
  • Exact Mass:326.188
  • Monoisotopic Mass:326.188
  • Complexity:349
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5A^2
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:0
  • 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: AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyBoAABgCI AqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuYeI7OzOIAAACAAIAABAAAAQABAAAAAAAAAA AA==
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