Cas no 90036-64-9 (Benzenepentadecanoic acid, 2-iodo-)
90036-64-9 structure
Product Name:Benzenepentadecanoic acid, 2-iodo-
CAS No:90036-64-9
MF:C21H33IO2
MW:444.38999915123
CID:795869
Update Time:2024-02-02
Benzenepentadecanoic acid, 2-iodo- Chemical and Physical Properties
Names and Identifiers
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- Benzenepentadecanoic acid, 2-iodo-
-
- Inchi： 1S/C21H33IO2/c22-20-17-14-13-16-19(20)15-11-9-7-5-3-1-2-4-6-8-10-12-18-21(23)24/h13-14,16-17H,1-12,15,18H2,(H,23,24)
- InChI Key： IBPKEXDFQZNTHQ-UHFFFAOYSA-N
- SMILES： C1(CCCCCCCCCCCCCCC(O)=O)=CC=CC=C1I
Computed Properties
- Exact Mass: 444.153
- Monoisotopic Mass: 444.153
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 24
- Rotatable Bond Count: 15
- Complexity: 306
- 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: 8.5
Experimental Properties
- Density: 1.256
- Boiling Point: 509.4°C at 760 mmHg
- Flash Point: 261.9°C
- Refractive Index: 1.537
- pka: 4.78±0.10(Predicted)
Benzenepentadecanoic acid, 2-iodo- Related Literature
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L. Di Michele,D. Fiocco,F. Varrato,E. Eiser,G. Foffi Soft Matter, 2014,10, 3633-3648
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Shivani Sharma,Chia-Ming Wu,Ranjit T. Koodali,N. Rajesh RSC Adv., 2016,6, 26668-26678
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Yingbo Li,Nada Mehio,Huizhou Liu,Sheng Dai Green Chem., 2015,17, 2981-2993
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Priyambada Nayak,Tanmaya Badapanda,Anil Kumar Singh,Simanchalo Panigrahi RSC Adv., 2017,7, 16319-16331
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Philipp Traber,Stephan Kupfer,Stefanie Gr?fe,Isabelle Baussanne,Martine Demeunynck,Jean-Marie Mouesca,Serge Gambarelli,Vincent Artero,Murielle Chavarot-Kerlidou Chem. Sci., 2018,9, 4152-4159
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