2-(2-carbamoylphenoxy)acetic acid

• ChemBase ID: 28416
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(C(=O)N)c(OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COc1ccccc1C(=O)N
• InChI: InChI=1S/C9H9NO4/c10-9(13)6-3-1-2-4-7(6)14-5-8(11)12/h1-4H,5H2,(H2,10,13)(H,11,12)
• InChIKey: RLISWLLILOTWGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-carbamoylphenoxy)acetic acid
• IUPAC Traditional name: salicylamide O-acetic acid
• Synonyms: [2-(Aminocarbonyl)phenoxy]acetic acid; 2-(2-carbamoylphenoxy)acetic acid

Database IDs

• CAS Number: 18955-88-9; 25395-22-6
• MDL Number: MFCD00025472
• PubChem SID: 160991723
• PubChem CID: 93086

CALCULATED PROPERTIES

• Polarizability: 18.138477 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.2692723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0677848
• LogD (pH = 7.4): -3.288233
• Log P: 0.14419815
• Molar Refractivity: 47.6842 cm^3

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Partition Coefficient: 0.308
• Hydrophobicity(logP): 0.055

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%