N-(3-nitrophenyl)formamide

• ChemBase ID: 91842
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: [N+](=O)(c1cccc(c1)NC=O)[O-]
• Canonical SMILES: O=CNc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O3/c10-5-8-6-2-1-3-7(4-6)9(11)12/h1-5H,(H,8,10)
• InChIKey: QCDUUALALDXTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-nitrophenyl)formamide
• IUPAC Traditional name: 3-nitroformanilide
• Synonyms: N-FORMYL-m-NITROANILINE; 3-Nitroformanilide 98%; N-(3-Nitrophenyl)formamide; 3-Nitroformanilide; 3-硝基甲酰苯胺

Database IDs

• CAS Number: 102-38-5
• MDL Number: MFCD00017014
• Beilstein Number: 2210047
• PubChem SID: 162078540
• PubChem CID: 597109

CALCULATED PROPERTIES

• Acid pKa: 14.152048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1022416
• LogD (pH = 7.4): 1.1022416
• Log P: 1.1022416
• Molar Refractivity: 42.751 cm^3
• Polarizability: 15.310194 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-133°C; 132-136°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05210180

MP Biomedicals Rare Chemical collection