Benzonitrile, 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)-, hydrobromide (1:1)
Basic information
- CAS
103146-26-5- Standard SMILES
Br.CN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO- InChIKey
RVGFHORHCHHPCZ-UHFFFAOYSA-N- Molecular formula
- C20H24BrFN2O2
- Average molar mass
- 423.3 g/mol
- Monoisotopic mass
- 422.10052
Names & identifiers
- Preferred name
- Benzonitrile, 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)-, hydrobromide (1:1)
- IUPAC
- 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;hydrobromide
- English name
- 4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromide
- Molecular formula
- C20H24BrFN2O2
- Molecular weight
- 423.32
Names & synonyms
103146-26-5Citadiol hydrobromide5G2RC58G1KBenzonitrile, 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)-, hydrobromide (1:1)RefChem:10793474-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile hydrobromide4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromideMFCD084369784-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile monohydrobromide4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile monohydrobromide4-[4-(dimethylamino)-1-(4'-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;hydrobromide
Show more names
Citalol HydrobromideCitalopram Impurity 2Cyano Diol Compound HClNoradrenaline Impurity 64Escitalopram EP Impurity E
Properties
Computed structural properties
- Topological polar surface area
- 67.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 456
Physicochemical properties
- Melting point
- 201 · 201-205 °C(lit.)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Pale Beige
- Stability
- Hygroscopic
- InChI
- InChI=1S/C20H23FN2O2.BrH/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24;/h4-9,12,24-25H,3,10-11,14H2,1-2H3;1H
- InChIKey
- RVGFHORHCHHPCZ-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C(C(C2=CC=C(F)C=C2)(O)CCCN(C)C)C(CO)=C1.[H]Br
- CAS DataBase Reference
- 103146 · 103146-26-5(CAS DataBase Reference)
- FDA UNII
- 5 G2RC58G1K · 5G2RC58G1K
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesCitadiol Hydrobromide is a precursor of Citalopram (C505000), an antidepressant.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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