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Home> Hot Product Listed M   > MOLPORT-002-465-611
131-57-7 structure

MOLPORT-002-465-611

Iupac Name:(2-hydroxy-4-methoxyphenyl)-phenylmethanone
CAS No.:131-57-7
Molecular Weight:228.247
Molecular Formula:C25H17BRCLF3N4O2 (isomer)
Names and Identifiers
Synonyms

3-chloro-n-[2-chloro-5-(dimethylsulfamoyl)phenyl]propanamide 3-chloro-n-{2-chloro-5-[(dimethylamino)sulfonyl]phenyl}propanamide AC1MYICP AC1Q3X19 AKOS000117545 BG00653288 CTK6H7295 EN300-07736 MCULE-4182776669 NE24158 ZINC3887080

Inchi
InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
InChkey
DXGLGDHPHMLXJC-UHFFFAOYSA-N
Canonical Smiles
COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
Properties
Melting Point
62.5℃
Vapour
5.26E-06mmHg at 25°C
Refractive Index
1.595
HS Code
29145000
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S36
HazardClass
4.1
Hazard Note
H315; H319; H335
PackingGroup
II; III
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 100_1000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Ashland Services BV (0311) 2016
Merck KGaA 2014
Symrise AG 2013
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H400 Very toxic to aquatic life

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

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:228.247g/mol
  • Molecular Formula:C25H17BRCLF3N4O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.6
  • Exact Mass:228.079
  • Monoisotopic Mass:228.079
  • Complexity:258
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5A^2
  • Heavy Atom Count:17
  • 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCI AqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7OzOIAAACAAIAABAAAAQABAAAAAAAAAA AA==
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