N-(3-aminophenyl)acetamide

• ChemBase ID: 21942
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: C(=O)(Nc1cc(N)ccc1)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,9H2,1H3,(H,10,11)
• InChIKey: PEMGGJDINLGTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)acetamide
• IUPAC Traditional name: acetamide, N-(3-aminophenyl)-
• Synonyms: 3′-Aminoacetanilide; N-(3-Aminophenyl)acetamide; 3-Acetamidoaniline; 3'-Aminoacetanilide; 3'-Aminoacetanilide; N-(3-Aminophenyl)acetamide; 3′-氨基乙酰苯胺

Database IDs

• CAS Number: 102-28-3
• EC Number: 203-021-5
• MDL Number: MFCD00025229
• PubChem SID: 24872016; 160985249
• PubChem CID: 7604

CALCULATED PROPERTIES

• Acid pKa: 14.296394
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.36871487
• LogD (pH = 7.4): 0.38185996
• Log P: 0.38203022
• Molar Refractivity: 45.6214 cm^3
• Polarizability: 16.34613 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88°C; 86-88 °C(lit.); 86-88°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: AD8050000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P264-P270-P301+P310-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: CH3CONHC6H4NH2

DETAILS

Sigma Aldrich - 485055

Packaging
250 g in glass bottle