3-(phenylamino)phenol

• ChemBase ID: 158564
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: c1ccc(cc1)Nc1cccc(c1)O
• Canonical SMILES: Oc1cccc(c1)Nc1ccccc1
• InChI: InChI=1S/C12H11NO/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h1-9,13-14H
• InChIKey: NDACNGSDAFKTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylamino)phenol
• IUPAC Traditional name: phenol, 3-(phenylamino)-
• Synonyms: 3-(Phenylamino)phenol; 3-Hydroxydiphenylamine; 3-Phenylaminophenol; 3-Anilinophenol; 3-羟基二苯基胺

Database IDs

• CAS Number: 101-18-8
• EC Number: 202-923-6
• MDL Number: MFCD00002262
• Beilstein Number: 2092957
• PubChem SID: 162252700; 24895509
• PubChem CID: 7546

CALCULATED PROPERTIES

• Acid pKa: 9.702537
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.109576
• LogD (pH = 7.4): 3.1074598
• Log P: 3.1096063
• Molar Refractivity: 56.5251 cm^3
• Polarizability: 21.6868 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82°C; 80-82 °C(lit.)
• Boiling Point: 340 °C(lit.); 340°C

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: HOC6H4NHC6H5