Cas no 97066-96-1 (Benzenepentadecanoicacid, 4-iodo-i-methyl-)
97066-96-1 structure
Product Name:Benzenepentadecanoicacid, 4-iodo-i-methyl-
CAS No:97066-96-1
MF:C22H35IO2
MW:458.41657948494
CID:807587
PubChem ID:126163
Update Time:2025-04-19
Benzenepentadecanoicacid, 4-iodo-i-methyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzenepentadecanoicacid, 4-iodo-i-methyl-
- 4-iodophenyl-9-methylpentadecanoic acid
- SCHEMBL10925065
- 15-(4-iodophenyl)-10-methylpentadecanoic acid
- DTXSID20914190
- 4-Iodo-iota-methylbenzenepentadecanoic acid
- Benzenepentadecanoic acid, 4-iodo-iota-methyl-
- 4-I-Mpda
- 97066-96-1
-
- Inchi： 1S/C22H35IO2/c1-19(11-7-4-2-3-5-10-14-22(24)25)12-8-6-9-13-20-15-17-21(23)18-16-20/h15-19H,2-14H2,1H3,(H,24,25)
- InChI Key： FYTBDXNFQXCDFI-UHFFFAOYSA-N
- SMILES： IC1C=CC(=CC=1)CCCCCC(C)CCCCCCCCC(=O)O
Computed Properties
- Exact Mass: 458.168173
- Monoisotopic Mass: 458.168173
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 25
- Rotatable Bond Count: 15
- Complexity: 324
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 8.8
- Topological Polar Surface Area: 37.3
Experimental Properties
- Density: 1.237
- Boiling Point: 506.1°C at 760 mmHg
- Flash Point: 259.9°C
- Refractive Index: 1.533
Benzenepentadecanoicacid, 4-iodo-i-methyl- Related Literature
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
-
Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
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Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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