4-{bis[4-(carbonochloridoyl)-3-chlorophenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl}-2-chlorobenzoyl chloride

• ChemBase ID: 298279
• Molecular Formular: C21H9B3Cl6O6
• Molecular Mass: 602.44356
• Monoisotopic Mass: 599.88094529
• SMILES: Clc1cc(ccc1C(=O)Cl)B1OB(c2cc(Cl)c(cc2)C(=O)Cl)OB(O1)c1cc(Cl)c(cc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1Cl)B1OB(OB(O1)c1ccc(c(c1)Cl)C(=O)Cl)c1ccc(c(c1)Cl)C(=O)Cl
• InChI: InChI=1S/C21H9B3Cl6O6/c25-16-7-10(1-4-13(16)19(28)31)22-34-23(11-2-5-14(20(29)32)17(26)8-11)36-24(35-22)12-3-6-15(21(30)33)18(27)9-12/h1-9H
• InChIKey: BRTYTXYOMCCXOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{bis[4-(carbonochloridoyl)-3-chlorophenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl}-2-chlorobenzoyl chloride
• IUPAC Traditional name: 4-{bis[4-(carbonochloridoyl)-3-chlorophenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl}-2-chlorobenzoyl chloride
• Synonyms: 3-Chloro-4-chlorocarbonylphenylboronic anhydride; 2-Chloro-4-boronobenzoyl chloride, dehydrate; 3-Chloro-4-chlorocarbonylbenzeneboronic anhydride; 3-氯-4-氯汤剂苯硼酸酐

Database IDs

• CAS Number: 850589-38-7
• MDL Number: MFCD07363765
• PubChem SID: 180683810
• PubChem CID: 73995450

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.1718
• LogD (pH = 7.4): 7.1718
• Log P: 7.1718
• Molar Refractivity: 163.5261 cm^3
• Polarizability: 54.860542 Å^3
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 243-245°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: tech. 90%