2-chloro-5-fluorobenzoic acid

• ChemBase ID: 7607
• Molecular Formular: C7H4ClFO2
• Molecular Mass: 174.5568632
• Monoisotopic Mass: 173.98838527
• SMILES: c1(ccc(c(c1)C(=O)O)Cl)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C7H4ClFO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: MIZKCMSSYVUZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluorobenzoic acid
• IUPAC Traditional name: 2-chloro-5-fluorobenzoic acid
• Synonyms: 2-Chloro-5-fluorobenzoic acid; 2-Chloro-5-fluorobenzoic acid 98%; 2-Chloro-5-fluorobenzoic acid; 2-氯-5-氟苯甲酸

Database IDs

• CAS Number: 21901-34-8; 2252-50-8
• MDL Number: MFCD00156967
• PubChem SID: 160970914
• PubChem CID: 302888

CALCULATED PROPERTIES

• Acid pKa: 2.7374256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31717557
• LogD (pH = 7.4): -1.1210581
• Log P: 2.3775754
• Molar Refractivity: 38.3354 cm^3
• Polarizability: 14.399799 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149°C; 147-150°C; 147-150°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95+%; 97%; 98%