4-(benzylamino)phenol

• ChemBase ID: 57694
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: N(c1ccc(cc1)O)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)NCc1ccccc1
• InChI: InChI=1S/C13H13NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-9,14-15H,10H2
• InChIKey: SRYYOKKLTBRLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzylamino)phenol
• IUPAC Traditional name: 4-(benzylamino)phenol
• Synonyms: N-Benzyl-4-hydroxyaniline; 4-(Benzylamino)phenol; 4-(Benzylamino)phenol; 4-(苄基氨基)苯酚

Database IDs

• CAS Number: 103-14-0
• EC Number: 203-082-8
• MDL Number: MFCD00051312
• Beilstein Number: 1874039
• PubChem SID: 162062457
• PubChem CID: 7637

CALCULATED PROPERTIES

• Acid pKa: 10.338731
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6533918
• LogD (pH = 7.4): 2.8627825
• Log P: 2.8669317
• Molar Refractivity: 62.8453 cm^3
• Polarizability: 23.531572 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: SJ7580000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 97%