1-(3-aminophenyl)ethan-1-one

• ChemBase ID: 7838
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: C(=O)(C)c1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3
• InChIKey: CKQHAYFOPRIUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)ethan-1-one
• IUPAC Traditional name: M-aminoacetophenone; 1-(3-aminophenyl)ethanone
• Synonyms: 3′-Aminoacetophenone; 3-Acetylaniline; 3'-Aminoacetophenone; m-AMINOACETOPHENONE; 1-(3-aminophenyl)ethanone; 3'-Aminoacetophenone; 3-乙酰苯胺; 3′-氨基苯乙酮; 3'-氨基苯乙酮

Database IDs

• CAS Number: 1999/3/6; 99-03-6
• EC Number: 202-722-3
• MDL Number: MFCD00007796
• Beilstein Number: 386009
• Merck Index: 14413
• PubChem SID: 24848406; 24845944; 160971145
• PubChem CID: 7417

CALCULATED PROPERTIES

• Acid pKa: 16.144102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6986392
• LogD (pH = 7.4): 0.70192534
• Log P: 0.70196736
• Molar Refractivity: 41.1612 cm^3
• Polarizability: 15.202336 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-98 °C(lit.); 94-98°C; 94-98°C; 95-98 °C; 96-98°C
• Boiling Point: 289-290 °C(lit.); 289-290°C; 289-291°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: AM5800000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• Safety Statements: 36; 36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H313; H302-H319
• GHS Precautionary statements: P280F; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (NT); 97%; 98%
• Grade: purum
• Ignition Residue: ~2%
• Loss on Drying: 1-2% loss on drying
• Linear Formula: H2NC6H4COCH3

DETAILS

MP Biomedicals - 05213418

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 139351

Packaging
25, 100 g in poly bottle