3-({2-[(3-hydroxyphenyl)methylidene]hydrazin-1-ylidene}methyl)phenol

• ChemBase ID: 158132
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: c1cc(cc(c1)O)/C=N/N=C/c1cccc(c1)O
• Canonical SMILES: Oc1cccc(c1)/C=N/N=C/c1cccc(c1)O
• InChI: InChI=1S/C14H12N2O2/c17-13-5-1-3-11(7-13)9-15-16-10-12-4-2-6-14(18)8-12/h1-10,17-18H
• InChIKey: RNYGIOAXUUJHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(3-hydroxyphenyl)methylidene]hydrazin-1-ylidene}methyl)phenol
• IUPAC Traditional name: 3-({2-[(3-hydroxyphenyl)methylidene]hydrazin-1-ylidene}methyl)phenol
• Synonyms: 3-Hydroxybenzaldehyde azine; 3-羟基苯甲醛吖嗪

Database IDs

• CAS Number: 18428-76-7
• MDL Number: MFCD00557128
• Beilstein Number: 3300829
• PubChem SID: 162252268; 24850293
• PubChem CID: 6895745

CALCULATED PROPERTIES

• Acid pKa: 8.861006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8329396
• LogD (pH = 7.4): 2.8183243
• Log P: 2.8331277
• Molar Refractivity: 71.76 cm^3
• Polarizability: 26.241354 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-212 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; ≥98.0% (NT)
• Quality: for spectrophotometric det. of Cu
• Empirical Formula (Hill Notation): C14H12N2O2

DETAILS

Sigma Aldrich - 17031

Other Notes
Copper speciation by kinetic photometry based on catalytic oxidn. of 3-hydroxybenzaldehyde azine with K2S2O81,2