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Basic Information
CAS No.: 60075-65-2
Name: p-Iodobenzylisobutyl=carbonate
Molecular Structure:
Molecular Structure of 60075-65-2 (p-Iodobenzylisobutyl=carbonate)
Formula: C12H15IO3
Molecular Weight: 334.17
Synonyms: CARBONIC ACID,p-IODOBENZYL ISOBUTYL ESTER;p-Iodobenzyl isobutyl carbonate;
Density: 1.514g/cm3
Boiling Point: 336.3°C at 760 mmHg
Flash Point: 157.2°C
Safety: A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of I−.
PSA: 35.53000
LogP: 3.60040
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Chemistry

IUPAC Name: (4-iodophenyl)methyl 2-methylpropyl carbonate 
Empirical Formula: C12H15IO3
Molecular Weight: 334.1502g/mol
XLogP3-AA: 4
H-Bond Donor: 0
H-Bond Acceptor: 3
Rotatable Bond Count: 6
Exact Mass: 334.006587
MonoIsotopic Mass: 334.006587
Topological Polar Surface Area: 35.5
Heavy Atom Count: 16
Formal Charge: 0
Complexity: 210 
Index of Refraction: 1.554
Molar Refractivity: 70.71 cm3
Molar Volume: 220.5 cm3
Polarizability: 28.03×10-24cm3
Surface Tension: 41.6 dyne/cm
Density: 1.514 g/cm3
Flash Point: 157.2 °C
Enthalpy of Vaporization: 57.94 kJ/mol
Boiling Point: 336.3 °C at 760 mmHg
Vapour Pressure: 0.000113 mmHg at 25°C
Canonical SMILES: CC(C)COC(=O)OCC1=CC=C(C=C1)I
InChI: InChI=1S/C12H15IO3/c1-9(2)7-15-12(14)16-8-10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKey: PTQZRKUQHGBWQJ-UHFFFAOYSA-N
Structure of p-Iodobenzyl isobutyl carbonate (CAS NO.60075-65-2):

Toxicity Data With Reference

1.    

ipr-mus LDLo:3 mL/kg

     JMCMAR    Journal of Medicinal Chemistry. 19 (1976),1362.

Safety Profile

A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of I−.

Specification

  p-Iodobenzyl isobutyl carbonate , its cas register number is 60075-65-2. It also can be called BRN 1969625 ; Carbonic acid, (4-iodophenyl)methyl 2-methylpropyl ester .When p-Iodobenzyl isobutyl carbonate (CAS NO.60075-65-2) is heated to decomposition, it emits toxic vapors of I−.