(1S)-1-(2-methoxyphenyl)ethan-1-amine

• ChemBase ID: 143052
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: C[C@@H](c1ccccc1OC)N
• Canonical SMILES: COc1ccccc1[C@@H](N)C
• InChI: InChI=1S/C9H13NO/c1-7(10)8-5-3-4-6-9(8)11-2/h3-7H,10H2,1-2H3/t7-/m0/s1
• InChIKey: VENQOHAPVLVQKV-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(2-methoxyphenyl)ethanamine
• Synonyms: (S)-o-Methoxy-alpha-methylbenzylamine; (S)-1-(2-Methoxyphenyl)ethylamine, ChiPros®,; (1S)-1-(2-methoxyphenyl)ethanamine; (S)-1-(2-Methoxyphenyl)ethylamine; (S)-2-Methoxy-α-methylbenzylamine; (S)-1-(2-甲氧苯基)乙胺,ChiPros®; (S)-1-(2-甲氧基苯基)乙胺; (S)-2-甲氧基-α-甲基苄胺

Database IDs

• CAS Number: 68285-24-5
• MDL Number: MFCD00671658
• Beilstein Number: 4840674
• PubChem SID: 162237275
• PubChem CID: 853082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5898026
• LogD (pH = 7.4): -0.4201213
• Log P: 1.357918
• Molar Refractivity: 45.4134 cm^3
• Polarizability: 18.066557 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118°C/17mm
• Hydrophobicity(logP): 1.322

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20-34; 21/22-34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H318; H314-H331
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338-P310

Product Information

• Purity: ≥98.5% (GC); 95%; 99%; 99%, ee 98+%
• Grade: produced by BASF
• Optical Purity: enantiomeric excess: ≥98.5%
• Empirical Formula (Hill Notation): C9H13NO

DETAILS

Sigma Aldrich - 727148

Packaging
1, 5 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE