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

• ChemBase ID: 151521
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: CC(=O)c1ccccc1N.Cl
• Canonical SMILES: CC(=O)c1ccccc1N.Cl
• InChI: InChI=1S/C8H9NO.ClH/c1-6(10)7-4-2-3-5-8(7)9;/h2-5H,9H2,1H3;1H
• InChIKey: APTPPYQXBFFQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminophenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: O-aminoacetophenone hydrochloride
• Synonyms: 2′-Aminoacetophenone hydrochloride; 2′-氨基苯乙酮 盐酸盐

Database IDs

• CAS Number: 25384-14-9
• EC Number: 246-930-2
• MDL Number: MFCD00035477
• PubChem SID: 162245674; 24851208
• PubChem CID: 168362

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

• Melting Point: 285-289 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%
• Linear Formula: CH3COC6H4NH2 · HCl

DETAILS

Sigma Aldrich - 186228

Packaging
25 g in glass bottle