2-amino-1-(4-methoxyphenyl)ethan-1-one hydrochloride

• ChemBase ID: 67412
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: C(=O)(CN)c1ccc(cc1)OC.Cl
• Canonical SMILES: NCC(=O)c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-12-8-4-2-7(3-5-8)9(11)6-10;/h2-5H,6,10H2,1H3;1H
• InChIKey: FZVYWBMMOSHMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-methoxyphenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-methoxyphenyl)ethanone hydrochloride
• Synonyms: 2-Amino-1-(4-methoxyphenyl)ethanone hydrochloride; 2-amino-1-(4-methoxyphenyl)ethan-1-one hydrochloride; 2-Amino-4'-methoxyacetophenone hydrochloride; 2-Amino-4'-methoxyacetophenone hydrochloride; 4-(Aminoacetyl)anisole hydrochloride; 2-Amino-1-(4-methoxyphenyl)ethan-1-one hydrochloride; 4-Methoxyphenacylamine hydrochloride; 2-Amino-4′-methoxyacetophenone hydrochloride; 2-氨基-4′-甲氧基苯乙酮 盐酸盐

Database IDs

• CAS Number: 3883-94-1
• MDL Number: MFCD00193078
• PubChem SID: 24866045; 162033147
• PubChem CID: 12487188

CALCULATED PROPERTIES

• Acid pKa: 18.451748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3610408
• LogD (pH = 7.4): 0.18192425
• Log P: 0.44909224
• Molar Refractivity: 46.2837 cm^3
• Polarizability: 18.102934 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-193 °C(lit.); 197 - 199°C
• Hydrophobicity(logP): 0.755

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 90%; 95%; 95+%; 98%
• Grade: technical
• Linear Formula: CH3OC6H4C(O)CH2NH2 · HCl

DETAILS

Sigma Aldrich - 415944

Packaging
1, 5 g in glass bottle