2-(2,3-dimethoxyphenyl)ethan-1-amine

• ChemBase ID: 8417
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1cc(c(c(c1)OC)OC)CCN
• Canonical SMILES: NCCc1cccc(c1OC)OC
• InChI: InChI=1S/C10H15NO2/c1-12-9-5-3-4-8(6-7-11)10(9)13-2/h3-5H,6-7,11H2,1-2H3
• InChIKey: XKBUFTXNLBWTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2,3-dimethoxyphenyl)ethanamine
• Synonyms: 2,3-Dimethoxyphenethylamine; 2,3-Dimethoxyphenethylamine; 2-(2,3-dimethoxyphenyl)ethan-1-amine; 2,3-二甲氧基苯乙胺

Database IDs

• CAS Number: 3213-29-4
• MDL Number: MFCD00060613
• PubChem SID: 160971724; 24879865
• PubChem CID: 137858

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9316278
• LogD (pH = 7.4): -1.1486669
• Log P: 1.072333
• Molar Refractivity: 52.2128 cm^3
• Polarizability: 20.495512 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 261-262 °C(lit.); 95°C/1mm
• Density: 1.09; 1.178 g/mL
• Refractive Index: n20/D 1.5320(lit.)
• Hydrophobicity(logP): 1.091

Safety Information

• Storage Warning: AIR SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• 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 2

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: (CH3O)2C6H3CH2CH2NH2

DETAILS

Sigma Aldrich - 560448

Packaging
1, 5 g in glass bottle