N-(4-nitrophenyl)formamide

• ChemBase ID: 139394
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: c1cc(ccc1NC=O)[N+](=O)[O-]
• Canonical SMILES: O=CNc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-5H,(H,8,10)
• InChIKey: ZTCQFVRINYOPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-nitrophenyl)formamide
• IUPAC Traditional name: P-nitroformanilide
• Synonyms: N-(4-Nitrophenyl)formamide; N-(4-硝基苯基)甲酰胺

Database IDs

• CAS Number: 16135-31-2
• MDL Number: MFCD00024599
• PubChem SID: 24881446; 162233642
• PubChem CID: 85301

CALCULATED PROPERTIES

• Acid pKa: 14.333688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1022416
• LogD (pH = 7.4): 1.1022416
• Log P: 1.1022416
• Molar Refractivity: 43.7552 cm^3
• Polarizability: 15.309923 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-200 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 42/43
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H6N2O3

DETAILS

Sigma Aldrich - 593478

Packaging
1 g in glass bottle