2-[3-(1,3,2-dioxaborinan-2-yloxy)propoxy]-1,3,2-dioxaborinane

• ChemBase ID: 10794
• Molecular Formular: C9H18B2O6
• Molecular Mass: 243.85762
• Monoisotopic Mass: 244.1289491
• SMILES: O(CCCOB1OCCCO1)B1OCCCO1
• Canonical SMILES: C(COB1OCCCO1)COB1OCCCO1
• InChI: InChI=1S/C9H18B2O6/c1-4-12-10(13-5-1)16-8-3-9-17-11-14-6-2-7-15-11/h1-9H2
• InChIKey: FZNHHPNJQSIEPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1,3,2-dioxaborinan-2-yloxy)propoxy]-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-[3-(1,3,2-dioxaborinan-2-yloxy)propoxy]-1,3,2-dioxaborinane
• Synonyms: 1,3-Propanediol cyclic ester with boric acid; Trimethylene borate; 2,2'-Propane-1,3-diyldioxy-bis-[1,3,2]-dioxaborinane; 2,2'-Propane-1,3-diyldioxy-bis[1,3,2]dioxaborinane; Bis(trimethylene)diborate; Boric acid cyclic ester with 1,3-propanediol; Boric acid 1,3-propanediol cyclic ester; 1,3-丙二醇与硼酸形成的环酯; 硼酸三亚甲酯

Database IDs

• CAS Number: 20905-35-5
• EC Number: 244-109-3
• MDL Number: MFCD03701690
• Beilstein Number: 1913020
• PubChem SID: 24851585; 160974101
• PubChem CID: 88725

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9731
• LogD (pH = 7.4): 2.9731
• Log P: 2.9731
• Molar Refractivity: 50.9706 cm^3
• Polarizability: 24.049042 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125 °C/0.05 mmHg(lit.); 145-148°C/0.2mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.153 g/mL at 25 °C(lit.); 1.154
• Refractive Index: 1.4540; n20/D 1.454(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H18B2O6

DETAILS

Sigma Aldrich - 193194

Application
Reagent for the preparation of alkylboronic acids and esters.
Packaging
10 g in glass bottle