4-fluoronaphthalene-1-carboxylic acid

• ChemBase ID: 7029
• Molecular Formular: C11H7FO2
• Molecular Mass: 190.1704832
• Monoisotopic Mass: 190.04300768
• SMILES: O=C(O)c1c2c(c(cc1)F)cccc2
• Canonical SMILES: OC(=O)c1ccc(c2c1cccc2)F
• InChI: InChI=1S/C11H7FO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14)
• InChIKey: DEWIOKQDRWFLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 4-fluoronaphthalene-1-carboxylic acid
• Synonyms: 4-Fluoro-1-naphthoic acid; 4-Fluoro-1-naphthoic acid; 4-Fluoronaphtahlene-1-carboxylic acid; 1-Carboxy-4-fluoronaphthalene; 4-Fluoro-1-naphthoic acid 97%; 4-氟-1-萘甲酸; 4-氟-1-萘酸

Database IDs

• CAS Number: 573-03-5
• EC Number: 209-346-9
• MDL Number: MFCD00004011
• Beilstein Number: 2257292
• PubChem SID: 160970336; 24857199
• PubChem CID: 68448

CALCULATED PROPERTIES

• Acid pKa: 3.786658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0479246
• LogD (pH = 7.4): -0.5054515
• Log P: 2.7630074
• Molar Refractivity: 49.9808 cm^3
• Polarizability: 19.811472 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-226°C; 223-226°C; 224-227 °C(lit.); 224-227°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: FC10H6CO2H

DETAILS

Sigma Aldrich - 289450

Packaging
1 g in glass bottle