N-(naphthalen-2-yl)formamide

• ChemBase ID: 139395
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: c1ccc2cc(ccc2c1)NC=O
• Canonical SMILES: O=CNc1ccc2c(c1)cccc2
• InChI: InChI=1S/C11H9NO/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H,12,13)
• InChIKey: AULBLBYDAHRCLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(naphthalen-2-yl)formamide
• IUPAC Traditional name: N-(naphthalen-2-yl)formamide
• Synonyms: N-(2-Naphthyl)formamide; N-(2-萘基)甲酰胺

Database IDs

• CAS Number: 4423-74-9
• MDL Number: MFCD00053435
• PubChem SID: 162233643; 24881456
• PubChem CID: 96005

CALCULATED PROPERTIES

• Acid pKa: 15.04614
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.151734
• LogD (pH = 7.4): 2.151734
• Log P: 2.151734
• Molar Refractivity: 52.8807 cm^3
• Polarizability: 20.931128 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-130 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-42/43
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H9NO

DETAILS

Sigma Aldrich - 593575

Packaging
1 g in glass bottle