2-fluoro-4-(hydroxymethyl)benzoic acid

• ChemBase ID: 95038
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: OC(=O)c1c(cc(cc1)CO)F
• Canonical SMILES: OCc1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C8H7FO3/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3,10H,4H2,(H,11,12)
• InChIKey: ZCRWSMHXYHEAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(hydroxymethyl)benzoic acid
• IUPAC Traditional name: 2-fluoro-4-(hydroxymethyl)benzoic acid
• Synonyms: 4-Carboxy-3-fluorobenzyl alcohol; 2-Fluoro-4-(hydroxymethyl)benzoic acid 98%; 2-Fluoro-4-(hydroxymethyl)benzoic acid; 2-氟-4-(羟甲基)苯甲酸

Database IDs

• CAS Number: 214554-18-4
• MDL Number: MFCD08741375
• PubChem SID: 162081689
• PubChem CID: 9793959

CALCULATED PROPERTIES

• Acid pKa: 3.2954137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1810256
• LogD (pH = 7.4): -2.4208872
• Log P: 1.0061809
• Molar Refractivity: 40.3465 cm^3
• Polarizability: 14.915601 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-175 °C; 170-175°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H7FO3

DETAILS

Sigma Aldrich - 682446

Packaging
1 g in glass bottle
250 mg in glass bottle