2-(3,5-dimethoxyphenyl)ethan-1-amine

• ChemBase ID: 8415
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1(cc(cc(c1)OC)CCN)OC
• Canonical SMILES: NCCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C10H15NO2/c1-12-9-5-8(3-4-11)6-10(7-9)13-2/h5-7H,3-4,11H2,1-2H3
• InChIKey: ZHSFEDDRTVLPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3,5-dimethoxyphenyl)ethanamine
• Synonyms: 3,5-Dimethoxyphenethylamine; 3,5-Dimethoxyphenethylamine; 3,5-二甲氧基苯乙胺

Database IDs

• CAS Number: 3213-28-3
• MDL Number: MFCD00060618
• PubChem SID: 24879875; 160971722
• PubChem CID: 137857

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9347882
• LogD (pH = 7.4): -1.1915544
• Log P: 1.072333
• Molar Refractivity: 52.2128 cm^3
• Polarizability: 20.493118 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118°C/1mm; 178-180 °C/19 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: >1.041 g/mL at 25 °C(lit.); 1.07
• Refractive Index: n20/D 1.5100(lit.)

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: 98%
• Linear Formula: (CH3O)2C6H3CH2CH2NH2

DETAILS

Sigma Aldrich - 560545

Packaging
1, 5 g in glass bottle