2-(3-fluoro-4-hydroxyphenyl)acetic acid

• ChemBase ID: 7491
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: c1c(c(cc(c1)CC(=O)O)F)O
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C8H7FO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
• InChIKey: YRFBZAHYMOSSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: (3-fluoro-4-hydroxyphenyl)acetic acid
• Synonyms: 3-Fluoro-4-hydroxyphenylacetic acid; 3-Fluoro-4-hydroxyphenylacetic acid; 4-(Carboxymethyl)-2-fluorophenol; 3-氟-4-羟基苯乙酸

Database IDs

• CAS Number: 458-09-3
• EC Number: 207-275-8
• MDL Number: MFCD00004348
• PubChem SID: 24853444; 160970798
• PubChem CID: 68014

CALCULATED PROPERTIES

• Acid pKa: 3.4507296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5893742
• LogD (pH = 7.4): -1.9788885
• Log P: 1.4501307
• Molar Refractivity: 39.5629 cm^3
• Polarizability: 14.929702 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-133°C; 132-134 °C(lit.); 132-134°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: 98%
• Linear Formula: FC6H3(OH)CH2CO2H

DETAILS

Sigma Aldrich - 224510

Packaging
1 g in glass bottle