CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | Fine white to off-white powder |
| Boiling Point | 347-358 |
| Melting Point | 182-188 |
| Solubility | Sparingly soluble |
| LogP | 3.76 |
| LogS | -4.7 |
| Stability/Shelf Life | Stable under recommended storage conditions. /Citalopram hydrobromide/ |
| Optical Rotation | Specific optical rotation: +12.33 at 25 °C/D (c = 1 in methanol) /Citolapram escitalopram/ |
| Decomposition | When heated to decomposition it emits very toxic fumes of /nitrogen oxides, hydrogen fluoride and hydrogen bromides/ |
| Dissociation Constants | 9.38 |
| Collision Cross Section | 180.1 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Kovats Retention Index | 2393.4 2408.6 2406.5 2391.3 |
| Other Experimental Properties | log Kow = 1.39 at 22 °C. log Koc = 5.63; Photolysis half-life = 39 days /Citalopram hydrochloriide/ |
COMPUTED DESCRIPTORS
| Molecular Weight | 324.4 g/mol |
|---|---|
| XLogP3 | 3.2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 324.16379146 g/mol |
| Monoisotopic Mass | 324.16379146 g/mol |
| Topological Polar Surface Area | 36.3 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 466 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile is a nitrile that is 1,3-dihydro-2-benzofuran-5-carbonitrile in which one of the hydrogens at position 1 is replaced by a p-fluorophenyl group, while the other is replaced by a 3-(dimethylamino)propyl group. It is a member of 2-benzofurans, a nitrile, an organofluorine compound, a cyclic ether and a tertiary amino compound. It is a conjugate base of a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium.