2-benzoyl-6-nitro-1-benzofuran-3-amine

• ChemBase ID: 144728
• Molecular Formular: C15H10N2O4
• Molecular Mass: 282.2509
• Monoisotopic Mass: 282.06405681
• SMILES: c1ccc(cc1)C(=O)c1c(c2ccc(cc2o1)[N+](=O)[O-])N
• Canonical SMILES: O=C(c1oc2c(c1N)ccc(c2)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C15H10N2O4/c16-13-11-7-6-10(17(19)20)8-12(11)21-15(13)14(18)9-4-2-1-3-5-9/h1-8H,16H2
• InChIKey: VBCOORLNGQAWSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-6-nitro-1-benzofuran-3-amine
• IUPAC Traditional name: 2-benzoyl-6-nitro-1-benzofuran-3-amine
• Synonyms: 3-Amino-2-benzoyl-6-nitrobenzofuran; 3-氨基-2-苯甲酰基-6-硝基苯并呋喃

Database IDs

• CAS Number: 351003-27-5
• MDL Number: MFCD03427110
• PubChem SID: 162238940; 24879097
• PubChem CID: 5061996

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2727816
• LogD (pH = 7.4): 3.2727816
• Log P: 3.2727816
• Molar Refractivity: 77.3772 cm^3
• Polarizability: 29.36409 Å^3
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-234 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Empirical Formula (Hill Notation): C15H10N2O4

DETAILS

Sigma Aldrich - 550140

Packaging
1, 5 g in glass bottle