2-[2-(phenylamino)phenyl]acetic acid

• ChemBase ID: 144788
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: c1ccc(cc1)Nc1ccccc1CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccccc1Nc1ccccc1
• InChI: InChI=1S/C14H13NO2/c16-14(17)10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9,15H,10H2,(H,16,17)
• InChIKey: NJFCAWNKWPIBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(phenylamino)phenyl]acetic acid
• IUPAC Traditional name: 2-anilinophenylacetic acid
• Synonyms: 2-Phenylaminobenzeneacetic acid; 2-Phenylaminophenylacetic acid; 2-Anilinophenylacetic acid; 2-ANILINOPHENYLACETIC ACID; 2-苯胺基苯乙酸; 苯胺苯乙酸

Database IDs

• CAS Number: 70172-33-7
• MDL Number: MFCD03265448
• PubChem SID: 24877992; 162239000
• PubChem CID: 854057

CALCULATED PROPERTIES

• Log P: 3.0509198
• Molar Refractivity: 65.8518 cm^3
• Polarizability: 25.250635 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.6069436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1064575
• LogD (pH = 7.4): 0.33021635

PROPERTIES

Physical Property

• Melting Point: 89-93 °C(lit.)

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: 98%
• Linear Formula: C6H5NHC6H4CH2CO2H

DETAILS

Sigma Aldrich - 533769

Packaging
25 g in glass bottle
Application

• Biologically active molecule with potential anticonvulsant properties1Reactant for:
• Friedel-Crafts cyclization reactions2