2-(3-aminophenyl)acetic acid

• ChemBase ID: 67303
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(Cc1cc(ccc1)N)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)N
• InChI: InChI=1S/C8H9NO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)
• InChIKey: XUSKZLBLGHBCLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenyl)acetic acid
• IUPAC Traditional name: (3-aminophenyl)acetic acid
• Synonyms: 3-Aminobenzeneacetic Acid; (m-Aminophenyl)acetic Acid; 2-(3-Aminophenyl)acetic Acid; (3-Aminophenyl)acetic Acid; 3-(Carboxymethyl)aniline; 3-Aminophenylacetic acid; 2-(3-aminophenyl)acetic acid; 3-Aminophenylacetic acid; 3-氨基苯乙酸

Database IDs

• CAS Number: 14338-36-4
• MDL Number: MFCD00075058
• PubChem SID: 162033039; 24860319
• PubChem CID: 571807

CALCULATED PROPERTIES

• Acid pKa: 3.381598
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.29302004
• LogD (pH = 7.4): -1.8623099
• Log P: -0.06634287
• Molar Refractivity: 42.066 cm^3
• Polarizability: 15.668275 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Light Beige Solid
• Melting Point: 147-148°C; 147-150 °C(lit.); 147-150°C
• Hydrophobicity(logP): 0.187

Safety Information

• Storage Condition: glass bottle, -20°C Freezer
• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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: 95%; 95+%; 97%; 98%
• Linear Formula: H2NC6H4CH2CO2H

DETAILS

Sigma Aldrich - 335444

Packaging
1, 10 g in glass bottle

Toronto Research Chemicals - A622250

A useful synthetic intermediate.

REFERENCES

• Collman, J.P. and Groh, S.E.: J. Am.Chem. Soc., 104, 1391 (1982)