2,3-diaminophenol

• ChemBase ID: 146723
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: c1cc(c(c(c1)O)N)N
• Canonical SMILES: Nc1c(N)cccc1O
• InChI: InChI=1S/C6H8N2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H,7-8H2
• InChIKey: PCAXITAPTVOLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diaminophenol
• IUPAC Traditional name: 2,3-diaminophenol
• Synonyms: 2,3-Diaminophenol; 2,3-二氨基苯酚

Database IDs

• CAS Number: 59649-56-8
• MDL Number: MFCD00075199
• PubChem SID: 162240915; 24860835
• PubChem CID: 579937

CALCULATED PROPERTIES

• Acid pKa: 10.605995
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.033231035
• LogD (pH = 7.4): 0.01093575
• Log P: 0.011828586
• Molar Refractivity: 37.4397 cm^3
• Polarizability: 13.215831 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-165 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H332-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3259 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: (H2N)2C6H3OH

DETAILS

Sigma Aldrich - 340618

Application
Used in a synthesis of tetradentate Schiff base complexes via reaction with salicylaldehyde or 5-bromosalicylaldehyde and metals such as Mn(III), Ni(II) and Cu(II).1
Packaging
1, 5, 25 g in glass bottle