2-(naphthalen-1-yl)acetamide

• ChemBase ID: 70147
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: c1(cccc2ccccc12)CC(=O)N
• Canonical SMILES: NC(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)
• InChIKey: XFNJVKMNNVCYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yl)acetamide
• IUPAC Traditional name: 1-naphthaleneacetamide
• Synonyms: 1-Naphthaleneacetamide; 1-Naphthylacetamide; 1-Naphthaleneacetamide; 1-Naphthylacetamide; α-NAPHTHALENEACETAMIDE; 1-naphthylacetamide; 1-萘基乙酰胺; 1-萘乙酰胺; 1-萘基乙酰胺

Database IDs

• CAS Number: 86-86-2
• EC Number: 201-704-2
• MDL Number: MFCD00004047
• Beilstein Number: 1945547
• PubChem SID: 24862740; 162035872
• PubChem CID: 6861
• Chemspider ID: 6600
• Wikipedia Title: 1-Naphthaleneacetamide

CALCULATED PROPERTIES

• Acid pKa: 16.658121
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7935282
• LogD (pH = 7.4): 1.7935282
• Log P: 1.7935282
• Molar Refractivity: 55.638 cm^3
• Polarizability: 22.788298 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-178°C; 180-183 °C(lit.); 181-183°C; 182-185 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: QJ0590000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-41; R:22-27
• Safety Statements: 26-39; 36; S:36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H302-H318
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (GC); 95+%; 98%
• Grade: PESTANAL®, analytical standard
• Linear Formula: C10H7CH2CONH2

DETAILS

MP Biomedicals - 02104937

Light yellow crystals

Sigma Aldrich - 36732

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH