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

• ChemBase ID: 150872
• Molecular Formular: C14H9NO4
• Molecular Mass: 255.22556
• Monoisotopic Mass: 255.05315777
• SMILES: c1cc2c(c(c1)C(=O)O)c1ccc(cc1C2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)Cc1c2c(ccc1)C(=O)O
• InChI: InChI=1S/C14H9NO4/c16-14(17)12-3-1-2-8-6-9-7-10(15(18)19)4-5-11(9)13(8)12/h1-5,7H,6H2,(H,16,17)
• InChIKey: CDCCXRKAWJRWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7256-04-4
• MDL Number: MFCD00216607
• PubChem SID: 24867156; 162245032
• PubChem CID: 252777

CALCULATED PROPERTIES

• Acid pKa: 3.6507123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4901738
• LogD (pH = 7.4): 0.011923389
• Log P: 3.3365865
• Molar Refractivity: 69.4543 cm^3
• Polarizability: 26.492954 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-265 °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: 95%
• Empirical Formula (Hill Notation): C14H9NO4

DETAILS

Sigma Aldrich - 433888

Packaging
250 mg in glass bottle