2,2-bis(4-chlorophenyl)acetic acid

• ChemBase ID: 59383
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: c1(ccc(cc1)C(c1ccc(cc1)Cl)C(=O)O)Cl
• Canonical SMILES: OC(=O)C(c1ccc(cc1)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)
• InChIKey: YIOCIFXUGBYCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(4-chlorophenyl)acetic acid
• IUPAC Traditional name: bis(4-chlorophenyl)acetic acid
• Synonyms: 4,4′-DDA; Bis(4-chlorophenyl)acetic acid; Bis(4-chlorophenyl)acetic acid; 2,2-Bis(4-chlorophenyl)acetic acid; 4,4′-DDA; 双(4-氯苯基)乙酸; 2,2-双(4-氯苯基)乙酸

Database IDs

• CAS Number: 83-05-6
• EC Number: 201-451-8
• MDL Number: MFCD00004248
• Beilstein Number: 1913593
• PubChem SID: 24846425; 24861829; 162064146
• PubChem CID: 6730

CALCULATED PROPERTIES

• Acid pKa: 3.756205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7513707
• LogD (pH = 7.4): 1.213925
• Log P: 4.495874
• Molar Refractivity: 71.6447 cm^3
• Polarizability: 27.85946 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-169 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: AF5475000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 7-22-36-45
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Grade: PESTANAL®, analytical standard
• Linear Formula: (ClC6H4)2CHCO2H
• Empirical Formula (Hill Notation): C14H10Cl2O2

DETAILS

Sigma Aldrich - 100870

Packaging
1, 10 g in glass bottle

Sigma Aldrich - 35484

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH