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Home> Hot Product Listed C   > CBMICRO_002945
70356-09-1 structure

CBMICRO_002945

Iupac Name:1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CAS No.:70356-09-1
Molecular Weight:310.38700
Molecular Formula:C14H19NO5 (isomer)
Names and Identifiers
Synonyms

(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-phenylpiperazin-1-yl)methanone (3-chloro-6-methoxy-1-benzothiophen-2-yl)(4-phenylpiperazin-1-yl)methanone (3-chloro-6-methoxybenzo[b]thiophen-2-yl)(4-phenylpiperazin-1-yl)methanone 1-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)-4-phenylpiperazine 3-chloro-6-methoxybenzo[b]thiophen-2-yl 4-phenylpiperazinyl ketone AC1LTTME AKOS000806916 BIM-0003074.P001 F0818-0072 MCULE-6035216180 MOLPORT-001-637-700 OPREA1_289914 sr-01000445653 SR-01000445653-1 ST50776053 STK839903 STOCK2S-70727 ZINC1470058

Inchi
InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3
InChkey
XNEFYCZVKIDDMS-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC
Properties
Melting Point
81-84°C
Refractive Index
1.546
HS Code
29145000
Safety and Handling
Risk Statements
R50/53
Safety Statements
S60-S61
Transport
UN3077 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 1000_10000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Clariant Produkte (Deutschland) GmbH 2013
DSM Nutritional Products GmbH- OR2 2014
DSM Nutritional Products Nederland B.V. 2016
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

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:310.38700g/mol
  • Molecular Formula:C14H19NO5
  • Compound Is Canonicalized:True
  • Exact Mass:310.157
  • Monoisotopic Mass:310.157
  • Complexity:405
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.4A^2
  • Heavy Atom Count:23
  • 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: AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADgSAmAIyBoAABACI AqBSAAACCAAkIAAIiAEGCMgMJjKMNRqAMSAkwBEIqYeIzODP4AAAAAAAAADAAAAAAAAAAAAAAAAA AA==
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