3-(benzyloxy)aniline

• ChemBase ID: 16170
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1c(OCc2ccccc2)cccc1N
• Canonical SMILES: Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C13H13NO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10,14H2
• InChIKey: IGPFOKFDBICQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)aniline
• IUPAC Traditional name: 3-(benzyloxy)aniline
• Synonyms: 3-Amino-alpha-phenylanisole; 3-Benzyloxyaniline; 3-Benzyloxyaniline; 3-(Benzyloxy)aniline; 3-苄氧基苯胺

Database IDs

• CAS Number: 1484-26-0
• EC Number: 216-056-6
• MDL Number: MFCD00007784
• PubChem SID: 24846422; 160979477
• PubChem CID: 92892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6983197
• LogD (pH = 7.4): 2.7109582
• Log P: 2.7111218
• Molar Refractivity: 61.8342 cm^3
• Polarizability: 23.606153 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C; 63-67 °C(lit.); 63-67°C
• Hydrophobicity(logP): 2.772

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 95%; 97%; 98%
• Linear Formula: C6H5CH2OC6H4NH2

DETAILS

Sigma Aldrich - 100803

Packaging
5, 10 g in glass bottle