propan-2-yl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate

• ChemBase ID: 157975
• Molecular Formular: C17H16Cl2O3
• Molecular Mass: 339.21314
• Monoisotopic Mass: 338.04764973
• SMILES: CC(C)OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O
• Canonical SMILES: CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C
• InChI: InChI=1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3
• InChIKey: AXGUBXVWZBFQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
• IUPAC Traditional name: rospin
• Synonyms: Chloropropylat; Isopropyl 4,4′-dichlorobenzilate; Chlorpropylat; Chlorpropylat; Isopropyl 4,4′-dichlorobenzilate; 异丙基4,4′-二氯二苯乙醇酸酯; 丙酯杀螨醇; 丙酯杀螨醇

Database IDs

• CAS Number: 5836-10-2
• EC Number: 227-421-4
• MDL Number: MFCD00078633
• Beilstein Number: 2757308
• PubChem SID: 24868869; 162252111
• PubChem CID: 22094

CALCULATED PROPERTIES

• Acid pKa: 10.986634
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.684912
• LogD (pH = 7.4): 4.684801
• Log P: 4.6849136
• Molar Refractivity: 87.0282 cm^3
• Polarizability: 34.25059 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DD2450000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C17H16Cl2O3

DETAILS

Sigma Aldrich - 45394

Legal Information
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