Cas no 53555-60-5 (Benzo[a]pyrene, 6-(iodomethyl)- (9CI))
![Benzo[a]pyrene, 6-(iodomethyl)- (9CI) structure](https://ossimg.kuujia.com/scimg/54000/53555-60-5x500.png)
53555-60-5 structure
Product Name:Benzo[a]pyrene, 6-(iodomethyl)- (9CI)
CAS No:53555-60-5
MF:C21H13I
MW:392.232397794724
CID:386411
PubChem ID:187861
Update Time:2025-04-19
Benzo[a]pyrene, 6-(iodomethyl)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzo[a]pyrene, 6-(iodomethyl)- (9CI)
- Benzo(a)pyrene, 6-(iodomethyl)-
- 6-(iodomethyl)benzo[a]pyrene
- 53555-60-5
- DTXSID80201770
- 6-(Iodomethyl)benzo(apyrene
-
- Inchi： 1S/C21H13I/c22-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11H,12H2
- InChI Key： AWVNZVUTTVQMIY-UHFFFAOYSA-N
- SMILES： ICC1C2C=CC=CC=2C2=CC=C3C=CC=C4C=CC=1C2=C43
Computed Properties
- Exact Mass: 392.00579
- Monoisotopic Mass: 392.006
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 0
- Heavy Atom Count: 22
- Rotatable Bond Count: 1
- Complexity: 418
- 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
- XLogP3: 7.3
- Topological Polar Surface Area: 0?2
Experimental Properties
- Density: 1.696
- Boiling Point: 546.6°Cat760mmHg
- Flash Point: 293.2°C
- Refractive Index: 1.907
- PSA: 0
Benzo[a]pyrene, 6-(iodomethyl)- (9CI) Related Literature
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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