6-fluoronaphthalene-2-carboxylic acid

• ChemBase ID: 99143
• Molecular Formular: C11H7FO2
• Molecular Mass: 190.1704832
• Monoisotopic Mass: 190.04300768
• SMILES: O=C(c1cc2ccc(cc2cc1)F)O
• Canonical SMILES: Fc1ccc2c(c1)ccc(c2)C(=O)O
• InChI: InChI=1S/C11H7FO2/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6H,(H,13,14)
• InChIKey: CYKDCZRPLWJEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 6-fluoronaphthalene-2-carboxylic acid
• Synonyms: 6-Fluoronaphthalene-2-carboxylic acid; 6-Fluoro-2-naphthoic acid 97%; 6-Fluoro-2-naphthoic acid; 6-Fluoro-2-naphthoic acid; 6-氟-2-萘甲酸

Database IDs

• CAS Number: 5043-01-6
• MDL Number: MFCD06200717
• PubChem SID: 162085435; 24882984
• PubChem CID: 2782788

CALCULATED PROPERTIES

• Acid pKa: 3.9895375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2434781
• LogD (pH = 7.4): -0.40203294
• Log P: 2.7630074
• Molar Refractivity: 49.9808 cm^3
• Polarizability: 19.804287 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-246 °C(lit.); 242-246°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H7FO2

DETAILS

Sigma Aldrich - 638862

Packaging
1, 5 g in glass bottle