(2-ethoxyphenyl)methanamine

• ChemBase ID: 34356
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1cc(c(cc1)OCC)CN
• Canonical SMILES: CCOc1ccccc1CN
• InChI: InChI=1S/C9H13NO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2,7,10H2,1H3
• InChIKey: LAUPTNYHVCVPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxyphenyl)methanamine
• IUPAC Traditional name: (2-ethoxyphenyl)methanamine
• Synonyms: 2-Ethoxybenzylamine; 1-(2-Ethoxyphenyl)methanamine; (2-ethoxyphenyl)methanamine; 2-乙氧基苄胺

Database IDs

• CAS Number: 37806-29-4
• EC Number: 253-672-4
• MDL Number: MFCD00008111
• PubChem SID: 160997663; 24851483
• PubChem CID: 123465

CALCULATED PROPERTIES

• Log P: 1.2981509
• Molar Refractivity: 45.7432 cm^3
• Polarizability: 18.066826 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5973203
• LogD (pH = 7.4): -0.26016837

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Boiling Point: 60-65°C/1mm; 69-74 °C/0.2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.015 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.533(lit.)
• Hydrophobicity(logP): 1.542

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Linear Formula: C2H5OC6H4CH2NH2

DETAILS

Sigma Aldrich - 191388

Packaging
1, 5 g in glass bottle