(S)-Bis(3,5-dimethylphenyl)(pyrrolidin-2-yl)methanol
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Basic information
- CAS
131180-63-7- Standard SMILES
Cc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2CCCN2)c1- InChIKey
MXIOBZPVLNQGIU-FQEVSTJZSA-N- Molecular formula
- C21H27NO
- Average molar mass
- 309.4 g/mol
- Monoisotopic mass
- 309.20926449
Names & identifiers
- Preferred name
- (S)-Bis(3,5-dimethylphenyl)(pyrrolidin-2-yl)methanol
- IUPAC
- bis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol
- English name
- (S)-(-)-2-[Bis(3,5-dimethylphenyl)hydroxymethyl]pyrrolidine
- Molecular formula
- C21H27NO
- Molecular weight
- 309.45
Names & synonyms
131180-63-7(S)-Bis(3,5-dimethylphenyl)(pyrrolidin-2-yl)methanolBis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol(S)-(-)-2-[Bis(3,5-dimethylphenyl)hydroxymethyl]pyrrolidineMFCD105669622-Pyrrolidinemethanol, alpha,alpha-bis(3,5-dimethylphenyl)-, (2S)-(S)-alphaalpha-Bis(35-dimethylphenyl)-2-pyrrolidinemethanol(S)-alpha,alpha-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol(S)-|A,|A-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanolSCHEMBL9231480Bis(3,5-dimethylphenyl)[(2S)-pyrrolidin-2-yl]methanolDTXSID50469527
Show more names
S-Α,Α-bis(3,5-dimethylphenyl)prolineaminol(S)-α,α-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol(S)-α,α-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol2-Pyrrolidinemethanol, α,α-bis(3,5-dimethylphenyl)-, (2S)-(S)-α,α-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol(S)-α,α-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol,99%e.e.(S)-α,α-Bis(3,5-diMethylphenyl)-2-pyrrolidineMethanol >=99% (HPLC)
(S)-alpha,alpha-Bis(3,5-dimethylphenyl)pyrrolidine-2-methanolGFA18063AKOS025294290DS-13444SY223979CS-0085703doi:10.14272/MXIOBZPVLNQGIU-FQEVSTJZSA-N.1(S)-|_,|_-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol
Database identifiers
- CAS
131180-63-7- PubChem CID
- 11616543
- DTXSID
DTXSID50469527- EC Number
- 634-158-2
- Nikkaji
- J1.907.381E
Properties
Computed structural propertiesFilling in
- XLogP
- 4.1
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 349
Physicochemical properties
- Melting point
- 98 · 98-101 °C
- Boiling point
- 488.2 · 488.2±35.0 °C(Predicted)
- Density
- 1.068 · 1.068±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 13.7 · 13.70±0.29(Predicted)
- Appearance
- White to yellow Solid
- optical activity
- Consistent with structure
- InChI
- InChI=1/C21H27NO/c1-14-8-15(2)11-18(10-14)21(23,20-6-5-7-22-20)19-12-16(3)9-17(4)13-19/h8-13,20,22-23H,5-7H2,1-4H3/t20-/s3
- InChIKey
- MXIOBZPVLNQGIU-FQEVSTJZSA-N
- SMILES
- C1N[C@H](C(O)(C2C=C(C)C=C(C)C=2)C2C=C(C)C=C(C)C=2)CC1 |&1:2,r|
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H400
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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 22-50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn,N
- safety_code
- 60-61
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H302-H400
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1
- Precautionary statements
- P273-P301+P312+P330
Chemistry & industry
Applications
Uses(S)-α,α-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol can be used as: A chiral organocatalyst in the preparation of α-[(phenyl)methyl]thio]alkanal derivatives using aldehydes as starting materials and [(phenyl)methyl]thio]triazole as a sulfur electrophile. A catalyst in the preparation of chiral bipyrazolidin-3-one derivatives by cycloadditions of azomethine imines with α,β-unsaturated aldehydes.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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