Cas no 203067-01-0 (Benzoic acid,2-fluoro-4-(pentyloxy)-)
203067-01-0 structure
Product Name:Benzoic acid,2-fluoro-4-(pentyloxy)-
CAS No:203067-01-0
MF:C12H15FO3
MW:226.244107484818
CID:253683
PubChem ID:2774677
Update Time:2025-04-19
Benzoic acid,2-fluoro-4-(pentyloxy)- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,2-fluoro-4-(pentyloxy)-
- 2-Fluoro-4-n-pentyloxybenzoic acid
- 2-fluoro-4-pentoxybenzoic acid
- 2-Fluoro-4-pentyloxybenzoic acid
- PC8228
- 2-FLUORO-4-N-PENTYLOXYBENZOICACID
- DTXSID90379171
- 203067-01-0
- 2-fluoro-4-(pentyloxy)benzoic acid
- AKOS025117137
-
- Inchi： 1S/C12H15FO3/c1-2-3-4-7-16-9-5-6-10(12(14)15)11(13)8-9/h5-6,8H,2-4,7H2,1H3,(H,14,15)
- InChI Key： HDWVTRAEBOSRSY-UHFFFAOYSA-N
- SMILES： FC1=C(C(=O)O)C=CC(=C1)OCCCCC
Computed Properties
- Exact Mass: 226.10100
- Monoisotopic Mass: 226.10052250g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 6
- Complexity: 220
- 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: 3.2
- Topological Polar Surface Area: 46.5?2
Experimental Properties
- PSA: 46.53000
- LogP: 3.09290
Benzoic acid,2-fluoro-4-(pentyloxy)- Security Information
- Hazard Statement： Irritant
- Hazard Category Code： 36/37/38
- Safety Instruction： S26; S36/37/39
-
Hazardous Material Identification：
- Risk Phrases：R36/37/38
Benzoic acid,2-fluoro-4-(pentyloxy)- Related Literature
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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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4. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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