(1S)-1-(3-methoxyphenyl)ethan-1-amine

• ChemBase ID: 302454
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: C[C@@H](c1cccc(c1)OC)N
• Canonical SMILES: COc1cccc(c1)[C@@H](N)C
• InChI: InChI=1S/C9H13NO/c1-7(10)8-4-3-5-9(6-8)11-2/h3-7H,10H2,1-2H3/t7-/m0/s1
• InChIKey: CJWGCBRQAHCVHW-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(3-methoxyphenyl)ethanamine
• Synonyms: (S)-m-Methoxy-alpha-methylbenzylamine; (S)-(-)-1-(3-Methoxyphenyl)ethylamine; (S)-(-)-1-(3-甲氧基苯基)乙胺

Database IDs

• CAS Number: 82796-69-8
• MDL Number: MFCD00671656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.643558
• LogD (pH = 7.4): -0.83194155
• Log P: 1.357918
• Molar Refractivity: 45.4134 cm^3
• Polarizability: 18.066322 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 5°C
• Boiling Point: 66°C/0.38mm
• Flash Point: >100°C(212°F)
• Density: 1.023
• Refractive Index: 1.5335
• Optical Rotation: -27 (neat)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H302
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: ChiPros 99+%, ee 99+%