2-[(2-phenylhydrazin-1-ylidene)methyl]phenol

• ChemBase ID: 141134
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: c1ccc(cc1)N/N=C/c1ccccc1O
• Canonical SMILES: Oc1ccccc1/C=N/Nc1ccccc1
• InChI: InChI=1S/C13H12N2O/c16-13-9-5-4-6-11(13)10-14-15-12-7-2-1-3-8-12/h1-10,15-16H
• InChIKey: SERARPRVBWDEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-phenylhydrazin-1-ylidene)methyl]phenol
• IUPAC Traditional name: 2-[(2-phenylhydrazin-1-ylidene)methyl]phenol
• Synonyms: Salicylic aldehyde phenylhydrazone; 2-Hydroxybenzaldehyde phenylhydrazone; 水杨醛苯腙; 2-羟基苯甲醛苯腙

Database IDs

• CAS Number: 614-65-3
• MDL Number: MFCD00136159
• PubChem SID: 162235369
• PubChem CID: 10813780

CALCULATED PROPERTIES

• Acid pKa: 8.756949
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4117177
• LogD (pH = 7.4): 3.4734714
• Log P: 3.4970474
• Molar Refractivity: 66.3606 cm^3
• Polarizability: 24.22752 Å^3
• Polar Surface Area: 44.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-145 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H12N2O

DETAILS

Sigma Aldrich - 695696

Packaging
5 g in glass bottle