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

• ChemBase ID: 146393
• Molecular Formular: C13H7NO4
• Molecular Mass: 241.19898
• Monoisotopic Mass: 241.03750771
• SMILES: c1ccc2c(c1)c1ccc(cc1oc2=O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C13H7NO4/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)18-13/h1-7H
• InChIKey: KWGYGQPIDANWAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 3-nitrobenzo[c]chromen-6-one
• Synonyms: 7-Nitro-3,4-benzocoumarin; 7-硝基-3,4-苯并香豆素

Database IDs

• CAS Number: 6638-64-8
• MDL Number: MFCD00004992
• PubChem SID: 162240590; 24847947
• PubChem CID: 96017

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: 24.96691 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-205 °C(lit.)

Safety Information

• RTECS: HP8757700
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H7NO4

DETAILS

Sigma Aldrich - 130184

Packaging
1 g in glass bottle