(1S,2S)-N,N'-dimethyl-1,2-diphenylethane-1,2-diaminium
Basic information
- CAS
60508-97-6- Standard SMILES
CN[C@@H](c1ccccc1)[C@@H](NC)c1ccccc1- InChIKey
BTHYVQUNQHWNLS-HOTGVXAUSA-N- Molecular formula
- C16H20N2
- Average molar mass
- 240.34 g/mol
- Monoisotopic mass
- 240.16264865
Names & identifiers
- Preferred name
- (1S,2S)-N,N'-dimethyl-1,2-diphenylethane-1,2-diaminium
- IUPAC
- (1S,2S)-N,N'-dimethyl-1,2-diphenylethane-1,2-diamine
- English name
- (1S,2S)-(-)-N,N'-Dimethyl-1,2-diphenyl-1,2-ethane diamine
- Molecular formula
- C16H20N2
- Molecular weight
- 240.34
Names & synonyms
70749-06-3RefChem:394041(1S,2S)-N,N'-dimethyl-1,2-diphenylethane-1,2-diaminium695-310-160508-97-6(1S,2S)-N,N'-Dimethyl-1,2-diphenylethane-1,2-diamine(1S,2S)-N1,N2-Dimethyl-1,2-diphenylethane-1,2-diamineMFCD00216956(1S,2S)-N,N'-Dimethyl-1,2-diphenylethylenediamine(1S,2S)-(-)-N,N'-DIMETHYL-1,2-DIPHENYL-1,2-ETHANE DIAMINEST50405145(1S,2S)-N,N'-Dimethyl-1,2-diphenyl-1,2-ethanediamine
Show more names
(1S,2S)-N,N′-Dimethyl-1,2-diphenylethane-1,2-diamine(1S,2S)-(-)-N,N'-DIMETHYL-1,2-DIPHENYLETHYLENEDIAMINE(1S,2S)-N,N'-Dimethyl-1,2-diphenyl-1,2-ethylenediamine(1S,2S)-N,N'-Dimethyl-1,2-diphenylethylenediamine - [D88604](1S,2S)-(-)-N,N'-Dimethyl-1,2-diphenyl-1,2-ethane diamine,99%
rel-(1S,2S)-N,N'-Dimethyl-1,2-diphenylethane-1,2-diamine(1R,2R)-N,N'-Dimethyl-1,2-diphenyl-1,2-ethylenediamineSCHEMBL8147964(1S,2S)-N,N'-dimethyl-1,2-diphenyl-ethane-1,2-diamineDTXSID404271111,2-Ethanediamine, N,N'-dimethyl-1,2-diphenyl-, (1S,2S)-AKOS015899566BS-51458
Database identifiers
- CAS
60508-97-6、70749-06-3- PubChem CID
- 7019384
- DTXSID
DTXSID40427111- EC Number
- 684-729-5、695-310-1
- Nikkaji
- J1.023.198A
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 24.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Melting point
- 48 · 48-51 °C
- Boiling point
- 373.06 °C · 373.06°C (rough estimate)
- Density
- 1.0485 · 1.0485 (rough estimate)
- refractive index
- 1.5519 · 1.5519 (estimate)
- Flash point
- 110 ℃ · 110℃
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 9.14 · 9.14±0.30(Predicted)
- form
- Crystals or Crystalline Powder
- color
- White to light yellow
- optical activity
- 22 · [α]22/D -17.0°, c =0.5 in chloroform
- InChI
- 1S/C16H20N2/c1-17-15(13-9-5-3-6-10-13)16(18-2)14-11-7-4-8-12-14/h3-12,15-18H,1-2H3/t15-,16-/m0/s1
- InChIKey
- BTHYVQUNQHWNLS-HOTGVXAUSA-N
- SMILES
- CN[C@H]([C@@H](NC)c1ccccc1)c2ccccc2
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 22 · NA.22
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 29215990
- risk_code
- 34-50-22
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- hazard_code
- C,N,Xn
- safety_code
- 45-36/37/39-26-61
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H312-H314-H302
- Precautionary statements
- P280-P302+P352-P312-P322-P363-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Uses(1S,2S)-N,N′-Dimethyl-1,2-diphenyl-1,2-ethylenediamine can be used as:A precursor for the synthesis of chiral imidazolinium salts, which are used as catalysts for aza DielsAlder reaction and as shift reagents for potassium salt of Mosher′s acid.A ligand in the preparation of 2,3-dihydrobenzofurans and indanes by reacting alkyl halides with alkyl electrophiles using nickel/diamine catalyst.A ligand in the synthesis of carbamates, sulfonamides, and sulfones through alkyl-alkyl Suzuki reaction using Ni catalyst.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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