2-(4-bromobenzoyl)-6-nitro-1-benzofuran-3-amine

• ChemBase ID: 144655
• Molecular Formular: C15H9BrN2O4
• Molecular Mass: 361.14696
• Monoisotopic Mass: 359.97456878
• SMILES: c1cc(ccc1C(=O)c1c(c2ccc(cc2o1)[N+](=O)[O-])N)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1oc2c(c1N)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C15H9BrN2O4/c16-9-3-1-8(2-4-9)14(19)15-13(17)11-6-5-10(18(20)21)7-12(11)22-15/h1-7H,17H2
• InChIKey: RNOBWEKCGACXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzoyl)-6-nitro-1-benzofuran-3-amine
• IUPAC Traditional name: 2-(4-bromobenzoyl)-6-nitro-1-benzofuran-3-amine
• Synonyms: 3-Amino-2-(4-bromobenzoyl)-6-nitrobenzofuran; 3-氨基-2(4-溴苯酰基)-6-硝基苯并呋喃

Database IDs

• CAS Number: 351003-26-4
• MDL Number: MFCD03427109
• PubChem SID: 162238867; 24879096
• PubChem CID: 3361709

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0415344
• LogD (pH = 7.4): 4.0415344
• Log P: 4.0415344
• Molar Refractivity: 85.0 cm^3
• Polarizability: 32.185112 Å^3
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 °C (dec.)(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%
• Linear Formula: NO2C8H3O(NH2)COC6H4Br

DETAILS

Sigma Aldrich - 550132

Packaging
1 g in glass bottle