Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed P   > Phenol,2-[(4-bromophenyl)methyl]-4-methyl-
837422-57-8 structure

Phenol,2-[(4-bromophenyl)methyl]-4-methyl-

Iupac Name:(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
CAS No.:837422-57-8
Molecular Weight:568.678
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

2-(4-bromobenzyl)-4-methylphenol 2,4-Xylenol,a2-(p-bromophenyl)- (8CI) 2-[(4-bromophenyl)methyl]-4-methylphenol 2-[(4-bromophenyl)methyl]-4-methyl-phenol A800836 AC1L5CLP AC1Q264M CTK5B6052 KB-226444 nsc11175 nsc-11175 ZINC1712767

Inchi
InChI=1S/C32H36N6O4/c1-22-7-6-8-23(2)30(22)42-32(39)38(27-14-13-26(40-4)21-28(27)41-5)29-15-16-33-31(35-29)34-24-9-11-25(12-10-24)37-19-17-36(3)18-20-37/h6-16,21H,17-20H2,1-5H3,(H,33,34,35)
InChkey
NBTNHSGBRGTFJS-UHFFFAOYSA-N
Canonical Smiles
CC1=C(C(=CC=C1)C)OC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCN(CC5)C
Properties
Density
0.98
Boiling Point
513°Cat760mmHg
Safety and Handling
Transport
UN 2811 6.1 / PGIII
Computational chemical data
  • Molecular Weight:568.678g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • Exact Mass:568.28
  • Monoisotopic Mass:568.28
  • Complexity:826
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:92.3A^2
  • Heavy Atom Count:42
  • 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: AAADcfB/uAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAAAB1AAAHgAQAAAADAzBmgY//pfIFACo AjZnfACCiCkxIqAJ2CA/bJiOb+LE+dudNiht1RfY6Cew4GwOAECCCAAIEAAAgQQQABAgAAAAAAAA AA==
 
<