2-(methylamino)phenol

• ChemBase ID: 89476
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: Oc1c(cccc1)NC
• Canonical SMILES: CNc1ccccc1O
• InChI: InChI=1S/C7H9NO/c1-8-6-4-2-3-5-7(6)9/h2-5,8-9H,1H3
• InChIKey: JHKKTXXMAQLGJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)phenol
• IUPAC Traditional name: 2-(methylamino)phenol
• Synonyms: N-Methyl-2-aminophenol; 2-(Methylamino)phenol; N-Methyl-2-hydroxyaniline; 2-(Methylamino)phenol; N-甲基-2-氨基苯酚; N-甲基-2-羟基苯胺; 2-甲氨基苯酚

Database IDs

• CAS Number: 611-24-5
• EC Number: 210-263-5
• MDL Number: MFCD00462180
• Beilstein Number: 970951
• PubChem SID: 162076356
• PubChem CID: 69138

CALCULATED PROPERTIES

• Acid pKa: 10.292661
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.97558534
• LogD (pH = 7.4): 1.1387782
• Log P: 1.1424587
• Molar Refractivity: 38.2327 cm^3
• Polarizability: 13.913756 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-94 °C; 89-94°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97%
• Empirical Formula (Hill Notation): C7H9NO

DETAILS

Sigma Aldrich - 711586

Packaging
5, 25 g in glass bottle