2-nitro-6H-benzo[c]chromen-6-one

• ChemBase ID: 137081
• Molecular Formular: C13H7NO4
• Molecular Mass: 241.19898
• Monoisotopic Mass: 241.03750771
• SMILES: c1ccc2c(c1)c1cc(ccc1oc2=O)[N+](=O)[O-]
• Canonical SMILES: O=c1oc2ccc(cc2c2c1cccc2)[N+](=O)[O-]
• InChI: InChI=1S/C13H7NO4/c15-13-10-4-2-1-3-9(10)11-7-8(14(16)17)5-6-12(11)18-13/h1-7H
• InChIKey: NSXRBWUONVTXSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 2-nitrobenzo[c]chromen-6-one
• Synonyms: 6-Nitro-3,4-benzocoumarin; 6-硝基-3,4-苯并香豆素

Database IDs

• CAS Number: 6623-66-1
• MDL Number: MFCD00004991
• PubChem SID: 162231346
• PubChem CID: 96137

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8653116
• LogD (pH = 7.4): 2.8653116
• Log P: 2.8653116
• Molar Refractivity: 64.2638 cm^3
• Polarizability: 24.965929 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259-261 °C (dec.)(lit.)

Safety Information

• RTECS: HP8757550
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

• Empirical Formula (Hill Notation): C13H7NO4