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Home> Hot Product Listed T   > Thiocyanic acid,[(3R,5S,7aR,11aR)-5-butyldecahydro-7-oxo-1H-pyrrolo[2,1-j]quinolin-3-yl]methylester,...
121-89-1 structure

Thiocyanic acid,[(3R,5S,7aR,11aR)-5-butyldecahydro-7-oxo-1H-pyrrolo[2,1-j]quinolin-3-yl]methylester, rel- (9CI)

Iupac Name:1-(3-nitrophenyl)ethanone
CAS No.:121-89-1
EINECS(EC#): 244-891-6
Molecular Weight:165.14608
Molecular Formula:C14H16N4S (isomer)
Names and Identifiers
Synonyms

1H-Pyrrolo[2,1-j]quinoline, thiocyanic acid deriv. CylindricineG Thiocyanicacid, (5-butyldecahydro-7-oxo-1H-pyrrolo[2,1-j]quinolin-3-yl)methyl ester, (3a,5b,7ab,11aR*)-

Inchi
InChI=1/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3
InChkey
ARKIFHPFTHVKDT-UHFFFAOYSA-N
Canonical Smiles
CC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
Properties
Density
1.01
Melting Point
75-79℃
Boiling Point
315.5°Cat760mmHg
Vapour
0.0452mmHg at 25°C
Refractive Index
1.558
HS Code
29147090
Safety and Handling
Risk Statements
R21
Safety Statements
S24/25
HazardClass
8
PackingGroup
Z01
Transport
无资料?
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 0_10 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Sustainability Support Services (Europe) AB 2017
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:165.14608g/mol
  • Molecular Formula:C14H16N4S
  • XLogP3-AA:1.4
  • Exact Mass:165.042593
  • Monoisotopic Mass:165.042593
  • Complexity:197
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:62.9
  • Heavy Atom Count:12
  • 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
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Recommended Suppliers
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-87758773
  • Fax:86-571-86821328
  • Tel:0086-571-86722205
  • Fax:0086-571-86722205
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-571-86960370
  • Fax:86-571-86940780
  • Tel:86-21-61124658
  • Fax:86-21-61294103
  • Tel:86-519-89996110
  • Fax:86-519-89996110
  • Tel:+86-025-58535435
  • Fax:
  • Tel:86-1732-7098554
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  • Tel:86-312-18103315327
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