(8alpha,9R)-1-Benzyl-9-hydroxycinchonanium chloride
Basic information
- CAS
69257-04-1- Standard SMILES
C=CC1C[N+]2(Cc3ccccc3)CCC1CC2C(O)c1ccnc2ccccc12.Cl- InChIKey
FCHYSBWCOKEPNQ-UHFFFAOYSA-N- Molecular formula
- C26H30ClN2O+
- Average molar mass
- 422 g/mol
- Monoisotopic mass
- 421.2046663
Names & identifiers
- Preferred name
- (8alpha,9R)-1-Benzyl-9-hydroxycinchonanium chloride
- IUPAC
- (1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;hydrochloride
- English name
- N-Benzylcinchonidinium chloride
- Molecular formula
- C26H29ClN2O
- Molecular weight
- 420.97
Names & synonyms
EINECS 273-938-3(8alpha,9R)-1-Benzyl-9-hydroxycinchonanium chlorideBCDCN-Benzylcinchonidinium Chloride [Chiral Phase-Transfer Catalyst]SF120116-hydroxy(quinolin-4-yl)N-benzyl chlorideCinchonidineN-Benzyl cinchonidine chlorideN-BENZYLCINCHONIDINIUM CHLORIDEN-Benzylcinchoninium chloride ,99%N-Benzylcinchonidinium chloride ,99%N-Benzylcinchonidinium Chloride
Database identifiers
- CAS
69257-04-1- PubChem CID
- 3085407
Properties
Computed structural properties
- Topological polar surface area
- 33.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 1
- Complexity
- 573
Physicochemical properties
- Melting point
- 210 °C · 210 °C (dec.)(lit.)
- alpha
- -188 · -188 º (c=0.4% in H2O)
- refractive index
- -184 ° · -184 ° (C=1, H2O)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Light yellow to Light orange
- optical activity
- 20 · [α]20/D 180°, c = 1.3 in H2O
- BRN
- 5421832 · 5421832
- InChIKey
- FCHYSBWCOKEPNQ-WOIURNJWSA-M
- SMILES
- [N+]12(CC[C@]([H])([C@@H](C=C)C1)C[C@@]2([H])[C@H](O)C1=CC=NC2C=CC=CC1=2)CC1C=CC=CC=1.[Cl-] |&1:3,5,10,12,r|
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 2811 · UN 2811
- WGK Germany
- 3 · 3
- HS Code
- 29392000 · 29392000
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
- ridadr
- UN 2811
- hs_code
- 29392000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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