4-(4-chlorophenoxy)benzoic acid

• ChemBase ID: 76151
• Molecular Formular: C13H9ClO3
• Molecular Mass: 248.66176
• Monoisotopic Mass: 248.02402183
• SMILES: O=C(c1ccc(cc1)Oc1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9ClO3/c14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16/h1-8H,(H,15,16)
• InChIKey: YVVCMTFJWOYNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)benzoic acid
• IUPAC Traditional name: 4-(4-chlorophenoxy)benzoic acid
• Synonyms: 4-(4-Chlorophenoxy)benzoic acid; 4-(4-chlorophenoxy)benzoic acid; 4-(4-氯苯氧基)苯甲酸

Database IDs

• CAS Number: 21120-67-2
• MDL Number: MFCD01862494
• PubChem SID: 24884430; 162041066
• PubChem CID: 3798102

CALCULATED PROPERTIES

• Acid pKa: 4.2988243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5095167
• LogD (pH = 7.4): 0.7713112
• Log P: 3.7351606
• Molar Refractivity: 64.3598 cm^3
• Polarizability: 24.856453 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-171 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43-50/53
• Safety Statements: 26-36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: ClC6H4OC6H4CO2H

DETAILS

Sigma Aldrich - 659509

Packaging
1, 5 g in glass bottle