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Home> Hot Product Listed M   > MILSPQRMPVEAJL-UHFFFAOYSA-N
8000-34-8 structure

MILSPQRMPVEAJL-UHFFFAOYSA-N

CAS No.:8000-34-8
Molecular Weight:417.92902
Molecular Formula:C15H22FN3O2 (isomer)
Names and Identifiers
Synonyms

K-0932 n-tert-butyl-4-(chloromethyl)benzamide n-tert-butyl-4-chloromethylbenzamide SCHEMBL507514 ZINC36929911

Inchi
InChI=1S/C18H21ClN2.C4H7NO3/c1-21(2)11-9-17-16-8-7-15(19)12-14(16)6-5-13-4-3-10-20-18(13)17;1-3(6)5-2-4(7)8/h3-4,7-8,10,12,17H,5-6,9,11H2,1-2H3;2H2,1H3,(H,5,6)(H,7,8)
InChkey
OSAUSAZZRQEEES-UHFFFAOYSA-N
Canonical Smiles
CC(=O)NCC(=O)O.CN(C)CCC1C2=C(CCC3=C1N=CC=C3)C=C(C=C2)Cl
Properties
Refractive Index
1.521
Safety and Handling
Risk Statements
R36/38
Safety Statements
26-36
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 8000-34-8 EC: MILSPQRMPVEAJL-UHFFFAOYSA-N ·ECHA C&L Inventory for CAS: CAS: 8000-34-8 EC: MILSPQRMPVEAJL-UHFFFAOYSA-N
Computational chemical data
  • Molecular Weight:417.92902g/mol
  • Molecular Formula:C15H22FN3O2
  • Exact Mass:417.181919
  • Monoisotopic Mass:417.181919
  • Complexity:443
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:82.5
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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