2-propyl-2H-1,3,2-benzodioxaborole

• ChemBase ID: 149604
• Molecular Formular: C9H11BO2
• Molecular Mass: 161.99344
• Monoisotopic Mass: 162.08520999
• SMILES: B1(Oc2ccccc2O1)CCC
• Canonical SMILES: CCCB1Oc2c(O1)cccc2
• InChI: InChI=1S/C9H11BO2/c1-2-7-10-11-8-5-3-4-6-9(8)12-10/h3-6H,2,7H2,1H3
• InChIKey: VIKLNEIFCBHZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-2H-1,3,2-benzodioxaborole
• IUPAC Traditional name: 2-propyl-1,3,2-benzodioxaborole
• Synonyms: 2-Propyl-1,3,2-benzodioxaborole; 1-Propylboronic acid catechol ester; 2-PROPYL-1,3,2-BENZODIOXABOROLE; 1-丙基硼酸儿茶酚酯

Database IDs

• CAS Number: 40218-49-3
• MDL Number: MFCD00799577
• PubChem SID: 162243767; 24870191
• PubChem CID: 5128447

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3114
• LogD (pH = 7.4): 3.3114
• Log P: 2.4914
• Molar Refractivity: 65.9515 cm^3
• Polarizability: 19.072577 Å^3
• Polar Surface Area: 26.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 40-42 °C/0.05 mmHg(lit.)
• Flash Point: 150.8 °F; 66 °C
• Density: 1.052 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.499(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H11BO2

DETAILS

Sigma Aldrich - 464511

Packaging
10 g in glass bottle