5-(4-chloro-2-nitrophenyl)furan-2-carboxylic acid

• ChemBase ID: 137936
• Molecular Formular: C11H6ClNO5
• Molecular Mass: 267.62204
• Monoisotopic Mass: 266.99344998
• SMILES: c1cc(c(cc1Cl)[N+](=O)[O-])c1ccc(o1)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])c1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H6ClNO5/c12-6-1-2-7(8(5-6)13(16)17)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)
• InChIKey: CLKWMKZOQGSSJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-2-nitrophenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-chloro-2-nitrophenyl)furan-2-carboxylic acid
• Synonyms: 5-(4-Chloro-2-nitrophenyl)-2-furancarboxylic acid; 5-(4-Chloro-2-nitrophenyl)-2-furoic acid; 5-(4-氯-2-硝基苯基)-2-呋喃甲酸; 5-(4-氯-2-硝基苯基)-2-糠酸

Database IDs

• CAS Number: 95611-88-4
• MDL Number: MFCD00274245
• PubChem SID: 162232196; 24868365
• PubChem CID: 688282

CALCULATED PROPERTIES

• Acid pKa: 3.1254752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4553575
• LogD (pH = 7.4): -0.6553282
• Log P: 2.8023307
• Molar Refractivity: 62.8483 cm^3
• Polarizability: 24.34696 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-217 °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): C11H6ClNO5