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

• ChemBase ID: 119930
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(c(CCN)cccc1)OC
• Canonical SMILES: NCCc1ccccc1OC
• InChI: InChI=1S/C9H13NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6-7,10H2,1H3
• InChIKey: WSWPCNMLEVZGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2045-79-6
• EC Number: 218-066-6
• MDL Number: MFCD00008186
• PubChem SID: 24871203; 162108240
• PubChem CID: 74896

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7753057
• LogD (pH = 7.4): -1.0088222
• Log P: 1.2300042
• Molar Refractivity: 45.7496 cm^3
• Polarizability: 17.99117 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 236-237 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.033 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.541

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 23-26-27-36/37/39-45
• 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

Pharmacology Properties

• Gene Information: rat ... Htr2a(29595), Htr2c(25187)

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3OC6H4CH2CH2NH2

DETAILS

Sigma Aldrich - 476021

Packaging
5, 25 g in glass bottle