Cas no 94500-53-5 (Benzo[a]pyrene-11-methanol(9CI))
![Benzo[a]pyrene-11-methanol(9CI) structure](https://ossimg.kuujia.com/scimg/95000/94500-53-5x500.png)
94500-53-5 structure
Product Name:Benzo[a]pyrene-11-methanol(9CI)
CAS No:94500-53-5
MF:C21H14O
MW:282.335265636444
CID:808508
PubChem ID:125164
Update Time:2025-04-19
Benzo[a]pyrene-11-methanol(9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzo[a]pyrene-11-methanol(9CI)
- 11-hydroxymethylbenzo(a)pyrene
- benzo[a]pyren-11-ylmethanol
- 11-HMBP
- {pentacyclo[10.6.2.0?,?.0?,??.0??,??]icosa-1(18),2(7),3,5,8,10,12,14,16,19-decaen-18-yl}methanol
- 94500-53-5
- DTXSID60241513
- 11-HYDROXYMETHYLBENZO[A]PYRENE
- CCRIS 5475
-
- Inchi： 1S/C21H14O/c22-12-17-11-15-6-3-5-13-8-9-16-10-14-4-1-2-7-18(14)20(17)21(16)19(13)15/h1-11,22H,12H2
- InChI Key： PJBXZHYQBHKPGT-UHFFFAOYSA-N
- SMILES： OCC1C=C2C=CC=C3C=CC4=CC5C=CC=CC=5C=1C4=C23
Computed Properties
- Exact Mass: 282.104465
- Monoisotopic Mass: 282.104465
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- 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
- Topological Polar Surface Area: 20.2
- XLogP3: 5.4
Experimental Properties
- Density: 1.345
- Boiling Point: 542.4°Cat760mmHg
- Flash Point: 235.9°C
- Refractive Index: 1.888
- PSA: 20.23000
- LogP: 5.22950
Benzo[a]pyrene-11-methanol(9CI) Related Literature
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
-
Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
-
Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
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