2-[(phenylamino)methyl]phenol

• ChemBase ID: 57690
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1(CNc2ccccc2)c(O)cccc1
• Canonical SMILES: Oc1ccccc1CNc1ccccc1
• InChI: InChI=1S/C13H13NO/c15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12/h1-9,14-15H,10H2
• InChIKey: RPHPKMUPELFCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(phenylamino)methyl]phenol
• IUPAC Traditional name: 2-[(phenylamino)methyl]phenol
• Synonyms: N-(o-HYDROXY BENZYL)ANILINE; 2-(Anilinomethyl)phenol

Database IDs

• CAS Number: 73076-82-1; 3526-45-2
• MDL Number: MFCD00043536
• PubChem SID: 162062453
• PubChem CID: 220804

CALCULATED PROPERTIES

• Acid pKa: 9.230774
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8577683
• LogD (pH = 7.4): 2.8604884
• Log P: 2.8669317
• Molar Refractivity: 62.8453 cm^3
• Polarizability: 23.53273 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

MP Biomedicals - 05221998

MP Biomedicals Rare Chemical collection