2-(3-methoxyphenyl)ethan-1-amine

• ChemBase ID: 9428
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: C(CN)c1cc(OC)ccc1
• Canonical SMILES: NCCc1cccc(c1)OC
• InChI: InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3
• InChIKey: WJBMRZAHTUFBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-methoxyphenyl)ethanamine
• Synonyms: 3-Methoxyphenethylamine; 2-(3-Methoxyphenyl)ethylamine; 3-Methoxyphenethylamine; 2-(3-methoxyphenyl)ethan-1-amine; 2-(3-甲氧基苯基)乙胺; 3-甲氧基苯乙胺

Database IDs

• CAS Number: 2039-67-0
• EC Number: 218-017-9
• MDL Number: MFCD00008187
• Beilstein Number: 775202
• PubChem SID: 160972735; 24883848; 24856363
• PubChem CID: 74866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7784941
• LogD (pH = 7.4): -1.0538944
• Log P: 1.2300042
• Molar Refractivity: 45.7496 cm^3
• Polarizability: 17.990263 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-119 °C/6 mmHg(lit.); 118-119°C/6mm
• Flash Point: 110 °C; 230 °F
• Density: 1.038 g/mL at 25 °C(lit.); 1.04
• Refractive Index: n20/D 1.538(lit.); n20/D 1.539
• Hydrophobicity(logP): 1.352

Safety Information

• Storage Warning: IRRITANT
• RTECS: SH7835000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3

Product Information

• Purity: ≥97.0% (GC); 95%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: CH3OC6H4CH2CH2NH2

DETAILS

Sigma Aldrich - 270229

Application
Activated phenethylamine used in the perfluorooctanesulfonic acid catalyzed Pictet-Spengler reaction.1 Also used in a synthesis of 1,3-oxazepines via palladium-catalyzed intramolecular coupling.2
Packaging
1, 5, 25 g in glass bottle

Sigma Aldrich - 65164

Other Notes
Sales restrictions may apply