(1S)-1-(naphthalen-2-yl)ethan-1-amine

• ChemBase ID: 152628
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: C[C@@H](c1ccc2ccccc2c1)N
• Canonical SMILES: C[C@@H](c1ccc2c(c1)cccc2)N
• InChI: InChI=1S/C12H13N/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-9H,13H2,1H3/t9-/m0/s1
• InChIKey: KHSYYLCXQKCYQX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(naphthalen-2-yl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(naphthalen-2-yl)ethanamine
• Synonyms: (S)-(-)-α-Methyl-2-naphthalenemethylamine; (S)-(-)-1-(2-Naphthyl)ethylamine; (S)-(-)-α-甲基-2-萘甲胺; (S)-(-)-1-(2-萘基)乙胺

Database IDs

• CAS Number: 3082-62-0
• MDL Number: MFCD00085366
• Beilstein Number: 3195949
• PubChem SID: 162246772; 24886138
• PubChem CID: 1201503

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.49749792
• LogD (pH = 7.4): 0.3018275
• Log P: 2.505066
• Molar Refractivity: 55.4004 cm^3
• Polarizability: 23.241978 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C
• Boiling Point: 90°C/0.15mm
• Flash Point: 100 °C; 212 °F
• Optical Rotation: [α]20/D -21±1°, c = 1% in methanol; -20 (c=1 in methanol)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: UN3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC); ChiPros 99+%, ee 99+%
• Empirical Formula (Hill Notation): C12H13N

DETAILS

Sigma Aldrich - 70942

Packaging
1 g in glass bottle