methyl(2-phenoxyethyl)amine

• ChemBase ID: 15793
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1cccc(c1)OCCNC
• Canonical SMILES: CNCCOc1ccccc1
• InChI: InChI=1S/C9H13NO/c1-10-7-8-11-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
• InChIKey: GUMBNOITRNRLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(2-phenoxyethyl)amine
• IUPAC Traditional name: methyl(2-phenoxyethyl)amine
• Synonyms: N-Methyl-2-phenoxyethanamine; N-Methyl-2-phenoxyethylamine; N-methyl-N-(2-phenoxyethyl)amine; N-甲基-2-苯氧基乙基胺

Database IDs

• CAS Number: 37421-04-8
• MDL Number: MFCD00085690
• PubChem SID: 160979100
• PubChem CID: 37732

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7233629
• LogD (pH = 7.4): -0.63691103
• Log P: 1.4511712
• Molar Refractivity: 45.2456 cm^3
• Polarizability: 18.07153 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.567

Safety Information

• Storage Warning: IRRITANT
• RTECS: KR9239990
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 98%