methyl 4-fluoro-3-hydroxybenzoate

• ChemBase ID: 98258
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: O=C(c1cc(c(cc1)F)O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)O)F
• InChI: InChI=1S/C8H7FO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,1H3
• InChIKey: CUGWNEOTLGLGDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-fluoro-3-hydroxybenzoate
• IUPAC Traditional name: methyl 4-fluoro-3-hydroxybenzoate
• Synonyms: 4-Fluoro-3-hydroxybenzoic acid methyl ester; Methyl 4-fluoro-3-hydroxybenzoate; Methyl 4-fluoro-3-hydroxybenzoate; 4-氟-3-羟基苯甲酸甲酯

Database IDs

• CAS Number: 214822-96-5
• MDL Number: MFCD06797457
• PubChem SID: 162084708
• PubChem CID: 12016892

CALCULATED PROPERTIES

• Acid pKa: 8.085601
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8147428
• LogD (pH = 7.4): 1.7351873
• Log P: 1.8158594
• Molar Refractivity: 40.2806 cm^3
• Polarizability: 15.137194 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91°C

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 98+%