3-methoxy-1-N-phenylbenzene-1,4-diamine

• ChemBase ID: 111639
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: COc1cc(Nc2ccccc2)ccc1N
• Canonical SMILES: COc1cc(ccc1N)Nc1ccccc1
• InChI: InChI=1S/C13H14N2O/c1-16-13-9-11(7-8-12(13)14)15-10-5-3-2-4-6-10/h2-9,15H,14H2,1H3
• InChIKey: PSLCQHFPBXQZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-N-phenylbenzene-1,4-diamine
• IUPAC Traditional name: 3-methoxy-1-N-phenylbenzene-1,4-diamine
• Synonyms: 4-AMINO-3-METHOXYDIPHENYLAMINE; 2-Methoxy-N4-phenyl-1,4-phenylenediamine

Database IDs

• CAS Number: 5840-10-8
• MDL Number: MFCD00008370
• PubChem SID: 162097196; 24859415
• PubChem CID: 611802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2062745
• LogD (pH = 7.4): 2.4229634
• Log P: 2.4265745
• Molar Refractivity: 65.7078 cm^3
• Polarizability: 24.730608 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88 °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: 95%
• Linear Formula: CH3OC6H3(NHC6H5)NH2

DETAILS

MP Biomedicals - 05220154

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 323780

Packaging
5 g in glass bottle