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

• ChemBase ID: 158335
• Molecular Formular: C17H16Br2O3
• Molecular Mass: 428.11514
• Monoisotopic Mass: 425.94661837
• SMILES: CC(C)OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O
• Canonical SMILES: CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C
• InChI: InChI=1S/C17H16Br2O3/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: FOANIXZHAMJWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2,2-bis(4-bromophenyl)-2-hydroxyacetate
• IUPAC Traditional name: isopropyl 4,4'dibromobenzilate; propan-2-yl 2,2-bis(4-bromophenyl)-2-hydroxyacetate
• Synonyms: Phenisobromolate; Isopropyl 4,4′-dibromobenzilate; Bromopropylate; Bromopropylate; Acarol; Neoron; Acarol; 4,4′-二溴苯乙醇酸异丙酯; 溴螨酯; 溴螨酯; 阿卡罗

Database IDs

• CAS Number: 18181-80-1
• EC Number: 242-070-7
• MDL Number: MFCD00078632
• Beilstein Number: 2152560
• PubChem SID: 24899104; 162252471; 24868825
• PubChem CID: 28936

CALCULATED PROPERTIES

• Acid pKa: 11.001912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.014328
• LogD (pH = 7.4): 5.0142207
• Log P: 5.0143294
• Molar Refractivity: 92.6642 cm^3
• Polarizability: 36.155167 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: DD2100000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315; H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Application(s): Acaricide, low acute mammalian toxicity
• Empirical Formula (Hill Notation): C17H16Br2O3

DETAILS

Sigma Aldrich - 45357

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

REFERENCES

• U.K. Pat., 1965, 1 178 850; CA, 70, 37926c
• Pesticide Manual, 9th edn., 1991, No. 1400
• Agrochemicals Handbook, 3rd edn., Royal Society of Chemistry, 1992, A552
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, IOS000