Basic information
- CAS
19131-99-8- Standard SMILES
CN[C@@H](C)c1ccccc1- InChIKey
RCSSHZGQHHEHPZ-QMMMGPOBSA-N- Molecular formula
- C9H13N
- Average molar mass
- 135.21 g/mol
- Monoisotopic mass
- 135.10479942
Overview
(S)-(-)-N,alpha-Dimethylbenzylamine is an aralkylamine.
Names & identifiers
- Preferred name
- (S)-(-)-N,alpha-Dimethylbenzylamine
- IUPAC
- (1S)-N-methyl-1-phenylethanamine
- English name
- (S)-(-)-N,alpha-dimethylbenzylamine
- Molecular formula
- C9H13N
- Molecular weight
- 135.21
Names & synonyms
(S)-(-)-N,alpha-DimethylbenzylamineRefChem:407712606-240-819131-99-8(S)-(-)-N-Methyl-1-phenylethylamine(S)-N-Methyl-1-phenylethanamine(1S)-N-methyl-1-phenylethanamine(S)-N,alpha-dimethylbenzylamine(S)-N-Methyl-1- phenylethylamineMFCD00067113N-Methyl-1-phenylethylamine, (S)-4MU17YEN7Y
Show more names
(S)-N-methyl-1-phenylethan-1-amineN-Methyl-1-phenylethanamine(S)-N,α-Dimethylbenzylamine(S)-N-methyl-phenylethyl-amine(S)-(-)-N,A-DIMETHYLBENZYLAMINE(s)-(-)-n,α-dimethylbenzylamine(S)-(-0-N,α-DIMETHYLBENZYLAMINEN-Methyl-(S)-α-phenylethylamine
CHEMBL1907958n-methyl-(s)-1-phenylethylamine(1S)-N-methyl-1-phenyl-ethanamineN-Methyl-N-((1S)-1-phenylethyl)aminemethyl[(1S)-1-phenylethyl]amineN-methyl-N-[(1S)-1-phenylethyl]amine(s)-n-methyl-1-phenylethylamine(S)-(-)-N,|A-Dimethylbenzylamine
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 84.7
Physicochemical properties
- Melting point
- 116 °C · 116°C (estimate)
- alpha
- -72 o · -72o (C=2 IN CHLOROFORM)
- Boiling point
- 74 · 74-76 °C11 mm Hg(lit.)
- Density
- 0.928 g/mL · 0.928 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.512(lit.)
- Flash point
- 143 °F · 143 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- clear liquid
- pka
- 9.77 · 9.77±0.10(Predicted)
- color
- Colorless to Almost colorless
- optical activity
- 20 · [α]20/D 73±5°, c = 2 in chloroform
- BRN
- 1446867 · 1446867
- InChI
- 1S/C9H13N/c1-8(10-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-/m0/s1
- InChIKey
- RCSSHZGQHHEHPZ-QMMMGPOBSA-N
- SMILES
- CN[C@@H](C)c1ccccc1
- FDA UNII
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 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
- F
- 10-23
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 2619 8/PG 2
- hs_code
- 29214990
- risk_code
- 20/21/22-34
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 26-36-45
- hazard_class
- IRRITANT
- Storage Class
- 3 - Flammable liquids
- Hazard statements
- H302-H312-H314-H332
- Hazard Classifications
- Acute Tox. 4 OralSkin Corr. 1B
- Precautionary statements
Chemistry & industry
Applications
UsesUsed to make asymmetric organometallic catalysts (e.g., for conjugate additions to enones).
General Description(S)-(-)-N,a-Dimethylbenzylamine may be used along with benzaldehyde in the Mannich-type aminoalkylation of 2-naphthol to form 1-((S)-phenyl(((1′S)-1′-phenylethyl)methylamino)methyl)-2-naphthol. This optically active tertiary aminonaphthol can catalyze the enantioselective alkenylation of various aldehyde to generate chiral (E)- allyl alcohols.
Upstream & downstream products
Upstream raw materials
Suppliers86 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd
Related reactions
10 records
Compound notes
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