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

• ChemBase ID: 136998
• Molecular Formular: C14H10Cl2O4
• Molecular Mass: 313.1328
• Monoisotopic Mass: 311.99561416
• SMILES: c1cc(ccc1OC(C(=O)O)Oc1ccc(cc1)Cl)Cl
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)Cl)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C14H10Cl2O4/c15-9-1-5-11(6-2-9)19-14(13(17)18)20-12-7-3-10(16)4-8-12/h1-8,14H,(H,17,18)
• InChIKey: ZKNSZZXBPSICFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(4-chlorophenoxy)acetic acid
• IUPAC Traditional name: refortan
• Synonyms: Bis(4-chlorophenoxy)acetic acid; 双(4-氯苯氧基)乙酸

Database IDs

• CAS Number: 29815-94-9
• EC Number: 249-874-7
• MDL Number: MFCD00004227
• PubChem SID: 162231264; 24874509
• PubChem CID: 34706

CALCULATED PROPERTIES

• Acid pKa: 2.7315857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8473846
• LogD (pH = 7.4): 1.0483333
• Log P: 4.547059
• Molar Refractivity: 73.6737 cm^3
• Polarizability: 29.291119 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140 °C(lit.)

Safety Information

• RTECS: AF5470000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 99%
• Linear Formula: (ClC6H4O)2CHCO2H