Cas no 1689-85-6 (Benzonitrile,4-(acetyloxy)-3,5-diiodo-)
1689-85-6 structure
Product Name:Benzonitrile,4-(acetyloxy)-3,5-diiodo-
CAS No:1689-85-6
MF:C9H5I2NO2
MW:412.950446844101
CID:208284
PubChem ID:74320
Update Time:2025-04-19
Benzonitrile,4-(acetyloxy)-3,5-diiodo- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile,4-(acetyloxy)-3,5-diiodo-
- (4-cyano-2,6-diiodophenyl) acetate
- alpha-cyano-4-hydroxy-3,5-diiodobenzyl acetate
- 4-cyano-2,6-diiodophenyl acetate
- Acetic acid 4-cyano-2,6-diiodophenyl ester
- EINECS 216-883-2
- DTXSID70168621
- 3,5-Diiodo-4-hydroxybenzonitrile acetate
- NS00025548
- Benzonitrile, 4-(acetyloxy)-3,5-diiodo-
- Benzonitrile, 4-hydroxy-3,5-diiodo-, acetate
- ZQ3MA7M32M
- 4-(Acetyloxy)-3,5-diiodobenzonitrile
- 1689-85-6
-
- Inchi： 1S/C9H5I2NO2/c1-5(13)14-9-7(10)2-6(4-12)3-8(9)11/h2-3H,1H3
- InChI Key： IXJCNATXMBKYKO-UHFFFAOYSA-N
- SMILES： IC1C=C(C#N)C=C(C=1OC(C)=O)I
Computed Properties
- Exact Mass: 412.84005
- Monoisotopic Mass: 412.841
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 261
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 50.1A^2
- XLogP3: 2.7
Experimental Properties
- Density: 2.35
- Boiling Point: 403°C at 760 mmHg
- Flash Point: 197.5°C
- Refractive Index: 1.706
- PSA: 50.09
Benzonitrile,4-(acetyloxy)-3,5-diiodo- Related Literature
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
-
Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
-
Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
-
Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
-
Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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