N-[(4-methoxyphenyl)methylidene]aniline

• ChemBase ID: 140525
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: COc1ccc(cc1)/C=N/c1ccccc1
• Canonical SMILES: COc1ccc(cc1)/C=N/c1ccccc1
• InChI: InChI=1S/C14H13NO/c1-16-14-9-7-12(8-10-14)11-15-13-5-3-2-4-6-13/h2-11H,1H3
• InChIKey: MSWPGMRTURVKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methylidene]aniline; (NE)-N-[(4-methoxyphenyl)methylidene]aniline
• IUPAC Traditional name: N-[(4-methoxyphenyl)methylidene]aniline; (NE)-N-[(4-methoxyphenyl)methylidene]aniline
• Synonyms: N-(4-Methoxybenzylidene)aniline; p-Anisaldehyde anil; N-(4-Methoxybenzal)aniline; N-(4-甲氧亚苄基)苯胺; N-(4-甲氧基苯亚甲基)苯胺

Database IDs

• CAS Number: 836-41-9
• EC Number: 212-647-8
• MDL Number: MFCD00025836
• Beilstein Number: 642337
• PubChem SID: 162234769; 24885557
• PubChem CID: 98633

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.689177
• LogD (pH = 7.4): 3.6898272
• Log P: 3.6898355
• Molar Refractivity: 67.8508 cm^3
• Polarizability: 25.011019 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-64°C; 63-67 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38; 22-36/37/38-51/53
• Safety Statements: 26-36/37-60; 26-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C14H13NO

DETAILS

Sigma Aldrich - 680362

Packaging
5, 25 g in glass bottle