2-[(E)-N-phenylcarboximidoyl]phenol

• ChemBase ID: 78689
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: N(=C\c1c(cccc1)O)/c1ccccc1
• Canonical SMILES: Oc1ccccc1/C=N/c1ccccc1
• InChI: InChI=1S/C13H11NO/c15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12/h1-10,15H
• InChIKey: QIYHCQVVYSSDTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-N-phenylcarboximidoyl]phenol; 2-(N-phenylcarboximidoyl)phenol
• IUPAC Traditional name: 2-hydroxybenzalaniline
• Synonyms: o-HYDROXY BENZYLIDENE ANILINE; 2-Hydroxybenzylideneaniline; Salicylideneaniline; 2-[(phenylimino)methyl]phenol; 2-羟基亚苄基苯胺; 亚水杨基苯胺

Database IDs

• CAS Number: 779-84-0
• MDL Number: MFCD00020066
• Beilstein Number: 1367639
• PubChem SID: 162043452; 24880240
• PubChem CID: 5375504

CALCULATED PROPERTIES

• Acid pKa: 8.833326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.543593
• LogD (pH = 7.4): 3.528319
• Log P: 3.5439415
• Molar Refractivity: 63.3685 cm^3
• Polarizability: 23.092373 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C; 49-53 °C(lit.)
• Boiling Point: 151°C/2mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CYP2D6(1565)

Product Information

• Purity: 97%; 98%
• Linear Formula: 2-(HO)C6H4CH=NC6H5

DETAILS

MP Biomedicals - 05222413

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 565504

Packaging
25 g in glass bottle