(4-ethoxyphenyl)methanamine

• ChemBase ID: 18728
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(ccc(cc1)CN)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN
• InChI: InChI=1S/C9H13NO/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6H,2,7,10H2,1H3
• InChIKey: USTCFIRCUNVNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxyphenyl)methanamine
• IUPAC Traditional name: (4-ethoxyphenyl)methanamine
• Synonyms: 4-Ethoxy-benzylamine; (4-ethoxyphenyl)methanamine

Database IDs

• CAS Number: 6850-60-8
• MDL Number: MFCD02225920
• PubChem SID: 160982035
• PubChem CID: 808423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6901107
• LogD (pH = 7.4): -0.7538325
• Log P: 1.2981509
• Molar Refractivity: 45.7432 cm^3
• Polarizability: 18.066578 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-78°C/1mm
• Hydrophobicity(logP): 1.542

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%