4-(benzyloxy)-N-methylaniline

• ChemBase ID: 139655
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: CNc1ccc(cc1)OCc1ccccc1
• Canonical SMILES: CNc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C14H15NO/c1-15-13-7-9-14(10-8-13)16-11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3
• InChIKey: BCSUDKSCMABXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-N-methylaniline
• IUPAC Traditional name: 4-(benzyloxy)-N-methylaniline
• Synonyms: 4-Benzyloxy-N-methylaniline; 4-苄氧基-N-甲基苯胺

Database IDs

• CAS Number: 1142-18-3
• MDL Number: MFCD00658358
• PubChem SID: 162233903; 24882377
• PubChem CID: 16217645

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6092687
• LogD (pH = 7.4): 3.0044918
• Log P: 3.0128257
• Molar Refractivity: 67.3276 cm^3
• Polarizability: 25.450665 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204-206 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.066 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6040(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-43-51/53
• Safety Statements: 26-39-60-61
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2OC6H4NHCH3

DETAILS

Sigma Aldrich - 631035

Packaging
1 g in glass bottle