1-(2-aminophenyl)ethan-1-one

• ChemBase ID: 67686
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: C(=O)(C)c1c(cccc1)N
• Canonical SMILES: CC(=O)c1ccccc1N
• InChI: InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
• InChIKey: GTDQGKWDWVUKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminophenyl)ethan-1-one
• IUPAC Traditional name: O-aminoacetophenone
• Synonyms: 2'-Aminoacetophenone; 1-(2-Aminophenyl)ethanone; 2′-Aminoacetophenone; 1-(2-aminophenyl)ethan-1-one; o-AMINOACETOPHENONE; 1-(2-Aminophenyl)ethan-1-one; 2-Acetylaniline; 2'-Aminoacetophenone 98+%; 2'-氨基苯乙酮; 2-乙酰苯胺; 2′-氨基苯乙酮

Database IDs

• CAS Number: 551-93-9
• EC Number: 209-002-8
• MDL Number: MFCD00007717
• Beilstein Number: 386122
• Merck Index: 14413
• PubChem SID: 162033421; 24901933; 24890810
• PubChem CID: 11086
• FEMA ID: 3906
• Flavis Number: 11.008

CALCULATED PROPERTIES

• Acid pKa: 16.25732
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3514667
• LogD (pH = 7.4): 1.351961
• Log P: 1.3519673
• Molar Refractivity: 41.1612 cm^3
• Polarizability: 15.203267 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 253-255°C; 253-255°C; 85-90 °C/0.5 mmHg(lit.)
• Flash Point: 112°C; 112°C(233°F); 113 °C; 235.4 °F
• Density: 1.112 g/mL at 25 °C(lit.); 1.118
• Refractive Index: 1.6160; n20/D 1.614(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/38; 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-36/37; S:20-25-26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%; 98%; TECH
• Grade: Halal; Kosher
• Linear Formula: H2NC6H4COCH3

DETAILS

Sigma Aldrich - A37804

Packaging
5, 25 g in glass bottle

Sigma Aldrich - W390607

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum