ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate

• ChemBase ID: 126524
• Molecular Formular: C16H14Cl2O3
• Molecular Mass: 325.18656
• Monoisotopic Mass: 324.03199967
• SMILES: Clc1ccc(cc1)C(O)(c1ccc(Cl)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O
• InChI: InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3
• InChIKey: RAPBNVDSDCTNRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
• IUPAC Traditional name: acar
• Synonyms: Chlorbenzylate; Chlorobenzylate; Chlorobenzilate; Ethyl 4,4′-dichlorobenzilate; Chlorobenzilate; Chlorobenzilate solution; 4,4′-二氯苯乙酸乙酯; 丁酰肼; 丁酰肼 溶液

Database IDs

• CAS Number: 510-15-6
• EC Number: 208-110-2
• MDL Number: MFCD00055312
• PubChem SID: 24868851; 162220856; 24871911
• PubChem CID: 10522
• Chemspider ID: 10085
• KEGG ID: C14574
• Wikipedia Title: Chlorobenzilate

CALCULATED PROPERTIES

• Acid pKa: 10.987755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2683372
• LogD (pH = 7.4): 4.268226
• Log P: 4.2683387
• Molar Refractivity: 82.6094 cm^3
• Polarizability: 32.416534 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless to pale yellow solid
• Melting Point: 37°C
• Density: 1.28 g/cm^3

Safety Information

• RTECS: DD2275000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1593; 3077
• German water hazard class: 2; 3
• Hazard Class: 6.1; 9
• Packing Group: 3
• Risk Statements: 22-50/53; 45-23/24/25-36/37/38-43-63; R22 R50/53
• Safety Statements: 53-23-24/25-36/37; 60-61; S2 S60 S61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1593 6.1/PG 3; UN 3077 9/PG 3

Product Information

• Concentration: 200 μg/mL in methylene chloride
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1 mL
• Empirical Formula (Hill Notation): C16H14Cl2O3

DETAILS

Sigma Aldrich - 45376

Legal Information
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