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Home> Hot Product Listed T   > T6643215
319460-85-0 structure

T6643215

CAS No.:319460-85-0
Molecular Weight:386.46952
Molecular Formula:C14H17N3O2 (isomer)
Names and Identifiers
Synonyms

MCULE-5444602400 MOLPORT-009-080-104 n-methyl-n-(4-nitrophenyl)-2-[2-(thiophen-3-yl)pyrrolidin-1-yl]acetamide Z648265596

Inchi
InChI=1/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
Canonical Smiles
CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4
Isomers Smiles
CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4
Properties
Melting Point
213-215 oC
Refractive Index
1.728
Safety and Handling
Hazard Note
H302; H400
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 319460-85-0 EC: T6643215 ·ECHA C&L Inventory for CAS: CAS: 319460-85-0 EC: T6643215
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

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)

H302 Harmful if swallowed

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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:386.46952g/mol
  • Molecular Formula:C14H17N3O2
  • Exact Mass:386.120132
  • Monoisotopic Mass:386.120132
  • Complexity:557
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:96
  • Heavy Atom Count:28
  • 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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