propan-2-yl 2,4,5-trichlorophenyl carbonate 5335-16-0

Details:

Identification and Related Records
【Name】
propan-2-yl 2,4,5-trichlorophenyl carbonate
【Iupac name】
propan-2-yl (2,4,5-trichlorophenyl) carbonate
【CAS Registry number】
5335-16-0
【Synonyms】
propan-2-yl 2,4,5-trichlorophenyl carbonate
propan-2-yl (2,4,5-trichlorophenyl) carbonate
5335-16-0
NSC2890
AC1Q3MMM
AC1L58LR
NSC-2890
AR-1L1917
CARBONIC ACID,4,5-TRICHLOROPHENYL ESTER
【Molecular Formula】
C10H9Cl3O3 (Products with the same molecular formula)
【Molecular Weight】
283.5357
【Inchi】
InChI=1/C10H9Cl3O3/c1-5(2)15-10(14)16-9-4-7(12)6(11)3-8(9)13/h3-5H,1-2H3
【Canonical SMILES】
CC(C)OC(=O)OC1=CC(=C(C=C1Cl)Cl)Cl
【MOL File】
5335-16-0.mol
Chemical and Physical Properties
【Density】
1.399g/cm3
【Boiling Point】
346.9°C at 760 mmHg
【Refractive Index】
1.536
【Flash Point】
140.3°C
【Computed Properties】
Molecular Weight:283.53566 [g/mol]
Molecular Formula:C10H9Cl3O3
XLogP3-AA:4.8
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:4
Exact Mass:281.961727
MonoIsotopic Mass:281.961727
Topological Polar Surface Area:35.5
Heavy Atom Count:16
Formal Charge:0
Complexity:248
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:78