3-[(methylamino)methyl]phenol

• ChemBase ID: 33355
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1c(O)cccc1CNC
• Canonical SMILES: CNCc1cccc(c1)O
• InChI: InChI=1S/C8H11NO/c1-9-6-7-3-2-4-8(10)5-7/h2-5,9-10H,6H2,1H3
• InChIKey: JVUOJMODQRWSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylamino)methyl]phenol
• IUPAC Traditional name: 3-[(methylamino)methyl]phenol
• Synonyms: 3-[(Methylamino)methyl]phenol

Database IDs

• CAS Number: 123926-62-5
• MDL Number: MFCD09733571
• PubChem SID: 160996662
• PubChem CID: 10486905

CALCULATED PROPERTIES

• Acid pKa: 8.864623
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8831683
• LogD (pH = 7.4): -0.56674707
• Log P: 0.62068033
• Molar Refractivity: 41.2869 cm^3
• Polarizability: 16.146875 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.843

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%