7-nitro-9-oxo-9H-fluorene-4-carboxylic acid

• ChemBase ID: 138837
• Molecular Formular: C14H7NO5
• Molecular Mass: 269.20908
• Monoisotopic Mass: 269.03242233
• SMILES: c1cc2c(c(c1)C(=O)O)c1ccc(cc1C2=O)[N+](=O)[O-]
• Canonical SMILES: O=C1c2cc(ccc2c2c1cccc2C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C14H7NO5/c16-13-9-2-1-3-10(14(17)18)12(9)8-5-4-7(15(19)20)6-11(8)13/h1-6H,(H,17,18)
• InChIKey: QSYJYVBDMIMYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-9-oxo-9H-fluorene-4-carboxylic acid
• IUPAC Traditional name: 7-nitro-9-oxofluorene-4-carboxylic acid
• Synonyms: 7-Nitro-9-oxo-4-fluorenecarboxylic acid; 7-硝基-9-氧代-4-芴甲酸

Database IDs

• CAS Number: 42523-38-6
• MDL Number: MFCD00010784
• PubChem SID: 24858071; 162233088
• PubChem CID: 97345

CALCULATED PROPERTIES

• Acid pKa: 3.4882476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.70117503
• LogD (pH = 7.4): -0.6747165
• Log P: 2.7041454
• Molar Refractivity: 70.2926 cm^3
• Polarizability: 26.8145 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269-270 °C(lit.)

Safety Information

• RTECS: LL6805000
• 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

• Empirical Formula (Hill Notation): C14H7NO5

DETAILS

Sigma Aldrich - 300063

Packaging
250 mg in glass bottle