2-methoxy-5-phenylaniline

• ChemBase ID: 52189
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: Nc1c(ccc(c1)c1ccccc1)OC
• Canonical SMILES: COc1ccc(cc1N)c1ccccc1
• InChI: InChI=1S/C13H13NO/c1-15-13-8-7-11(9-12(13)14)10-5-3-2-4-6-10/h2-9H,14H2,1H3
• InChIKey: DTYBRSLINXBXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-phenylaniline
• IUPAC Traditional name: 2-methoxy-5-phenylaniline
• Synonyms: 5-Phenyl-o-anisidine; 2-Methoxy-5-phenylaniline; 5-Phenyl-o-anisidine; 2-甲氧基-5-苯基苯胺; 5-苯基邻茴香胺

Database IDs

• CAS Number: 39811-17-1
• EC Number: 254-639-7
• MDL Number: MFCD00007790
• PubChem SID: 162056952; 24852599
• PubChem CID: 123489

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.6123538
• LogD (pH = 7.4): 2.6335962
• Log P: 2.633874
• Molar Refractivity: 62.3578 cm^3
• Polarizability: 25.027222 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 82-83 °C(lit.); 82-83°C

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: ≥98%; 99%
• Linear Formula: C6H5C6H3(OCH3)NH2

DETAILS

Sigma Aldrich - 209880

Packaging
1 g in glass bottle