2,6-difluoro-4-methoxybenzoic acid

• ChemBase ID: 11920
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: c1c(cc(c(c1F)C(=O)O)F)OC
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)O
• InChI: InChI=1S/C8H6F2O3/c1-13-4-2-5(9)7(8(11)12)6(10)3-4/h2-3H,1H3,(H,11,12)
• InChIKey: LGHVYSAINQRZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-4-methoxybenzoic acid
• IUPAC Traditional name: 2,6-difluoro-4-methoxybenzoic acid
• Synonyms: 2,6-Difluoro-4-methoxybenzoic acid; 4-Carboxy-3,5-difluoroanisole; 2,6-Difluoro-p-anisic acid; 2,6-Difluoro-4-methoxybenzoic acid; 2,6-二氟-4-甲氧基苯甲酸; 2,6-二氟-4-甲氧苯甲酸

Database IDs

• CAS Number: 123843-65-2
• EC Number: None
• MDL Number: MFCD02949623
• PubChem SID: 160975227
• PubChem CID: 2778228

CALCULATED PROPERTIES

• Acid pKa: 2.853413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8355595
• LogD (pH = 7.4): -1.7310547
• Log P: 1.7585614
• Molar Refractivity: 40.2102 cm^3
• Polarizability: 14.83046 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-185°C; 184-185°C; 184-188 °C; 184-188°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 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: 97%; 98%
• Empirical Formula (Hill Notation): C8H6F2O3

DETAILS

Sigma Aldrich - 700053

Packaging
1 g in glass bottle