3-methoxy-N-phenylaniline

• ChemBase ID: 158688
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: COc1cccc(c1)Nc1ccccc1
• Canonical SMILES: COc1cccc(c1)Nc1ccccc1
• InChI: InChI=1S/C13H13NO/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11/h2-10,14H,1H3
• InChIKey: MKASXAGBWHIGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-phenylaniline
• IUPAC Traditional name: 3-methoxy-N-phenylbenzenamine
• Synonyms: 3-Methoxydiphenylamine

Database IDs

• CAS Number: 101-16-6
• EC Number: 202-921-5
• MDL Number: MFCD00008383
• PubChem SID: 162252824; 24856686
• PubChem CID: 7544

CALCULATED PROPERTIES

• Acid pKa: 19.95508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2554972
• LogD (pH = 7.4): 3.2555003
• Log P: 3.2555003
• Molar Refractivity: 61.0074 cm^3
• Polarizability: 23.607637 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%
• Linear Formula: CH3OC6H4NHC6H5

DETAILS

Sigma Aldrich - 275980

Packaging
25 g in glass bottle