3-[(2-methylphenyl)amino]phenol

• ChemBase ID: 140634
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: Cc1ccccc1Nc1cccc(c1)O
• Canonical SMILES: Oc1cccc(c1)Nc1ccccc1C
• InChI: InChI=1S/C13H13NO/c1-10-5-2-3-8-13(10)14-11-6-4-7-12(15)9-11/h2-9,14-15H,1H3
• InChIKey: SUHWXARLXCIBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylphenyl)amino]phenol
• IUPAC Traditional name: 3-[(2-methylphenyl)amino]phenol
• Synonyms: 3-o-Tolyaminophenol; 3-Hydroxy-2′-methyldiphenylamine; m-(o-Toluidino)phenol; 3-[(2-甲基苯基)氨基]苯酚; 3-羟基-2′-甲基二苯胺; 邻甲基间羟基二苯胺

Database IDs

• CAS Number: 6264-98-8
• EC Number: 228-428-5
• MDL Number: MFCD00035704
• PubChem SID: 24850829; 162234875
• PubChem CID: 80436

CALCULATED PROPERTIES

• Acid pKa: 9.702015
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6229975
• LogD (pH = 7.4): 3.6208787
• Log P: 3.6230276
• Molar Refractivity: 61.5663 cm^3
• Polarizability: 23.453114 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-53 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: CH3C6H4NHC6H4OH

DETAILS

Sigma Aldrich - 179868

Packaging
25 g in glass bottle