methyl 5-fluoro-2-hydroxybenzoate

• ChemBase ID: 93729
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: O=C(c1c(ccc(c1)F)O)OC
• Canonical SMILES: COC(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C8H7FO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
• InChIKey: DGHBWVVOJLVMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-fluoro-2-hydroxybenzoate
• IUPAC Traditional name: methyl 5-fluoro-2-hydroxybenzoate
• Synonyms: 4-Fluoro-2-(methoxycarbonyl)phenol; Methyl 5-fluorosalicylate; Methyl 5-fluoro-2-hydroxybenzoate 98%; Methyl 5-fluoro-2-hydroxybenzoate; 5-氟-2-羟基苯甲酸甲酯

Database IDs

• CAS Number: 391-92-4
• MDL Number: MFCD03427141
• PubChem SID: 162080395; 24879374
• PubChem CID: 2783186

CALCULATED PROPERTIES

• Acid pKa: 9.441614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.46581
• LogD (pH = 7.4): 2.4619615
• Log P: 2.4658594
• Molar Refractivity: 40.2806 cm^3
• Polarizability: 15.139465 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-34 °C(lit.); 30-34°C
• Boiling Point: 50 °C/0.15 mmHg(lit.); 50°C/0.15mm
• Flash Point: 105°C; 110 °C; 230 °F

Safety Information

• Storage Warning: Irritant
• 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: 97%
• Linear Formula: FC6H3(OH)CO2CH3

DETAILS

Sigma Aldrich - 554081

Packaging
5 g in glass bottle