4-(4-fluorophenyl)benzoic acid

• ChemBase ID: 4761
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: c1c(ccc(c1)c1ccc(cc1)C(=O)O)F
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9FO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
• InChIKey: LXWNTLBMNCXRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)benzoic acid
• IUPAC Traditional name: 4-(4-fluorophenyl)benzoic acid
• Synonyms: 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID; 4'-fluorobiphenyl-4-carboxylic acid; 4-(4-Fluorophenyl)benzoic acid; 4'-Fluorobiphenyl-4-carboxylic acid; 4-(4-Fluorophenyl)benzoic acid; 4'-Fluoro-[1,1'-biphenyl]-4-carboxylic acid; 4-(4-氟苯基)苯甲酸

Database IDs

• CAS Number: 5731-10-2
• MDL Number: MFCD01631909
• PubChem SID: 24883857; 160968193; 99443579
• PubChem CID: 2782689

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.07629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9843673
• LogD (pH = 7.4): 0.3070643
• Log P: 3.420756
• Molar Refractivity: 58.6668 cm^3
• Polarizability: 23.240328 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.38
• LOG S: -3.86
• Solubility (Water): 3.02e-02 g/l

PROPERTIES

Physical Property

• Melting Point: 235-240 °C; 235-240°C; 243-244°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38-51/53; 36/37/38
• Safety Statements: 26-37-60; 26-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; 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

Pharmacology Properties

• Gene Information: human ... BAD(572)

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C13H9FO2

DETAILS

DrugBank - DB07108

Drug information: experimental

Sigma Aldrich - 651710

Packaging
1, 5 g in glass bottle