diethylboranyl 2,2-dimethylpropanoate

• ChemBase ID: 137664
• Molecular Formular: C9H19BO2
• Molecular Mass: 170.05696
• Monoisotopic Mass: 170.14781025
• SMILES: B(CC)(CC)OC(=O)C(C)(C)C
• Canonical SMILES: CCB(OC(=O)C(C)(C)C)CC
• InChI: InChI=1S/C9H19BO2/c1-6-10(7-2)12-8(11)9(3,4)5/h6-7H2,1-5H3
• InChIKey: MHSAIHVCWXTSBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethylboranyl 2,2-dimethylpropanoate
• IUPAC Traditional name: diethylboranyl 2,2-dimethylpropanoate
• Synonyms: Diethylboryl pivalate; Trimethylacetic acid, anhydride with diethylborinic acid; 特戊酸二乙基氧硼基酯; 三甲基乙酸酐二乙基硼酸

Database IDs

• CAS Number: 34574-27-1
• MDL Number: MFCD00075360
• PubChem SID: 24861416; 162231926
• PubChem CID: 546082

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8996
• LogD (pH = 7.4): 3.8996
• Log P: 3.8996
• Molar Refractivity: 45.9583 cm^3
• Polarizability: 20.059116 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60 °C/10 mmHg(lit.)
• Flash Point: -23 °C; -9.4 °F
• Density: 0.863 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2845
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 14-17-34
• Safety Statements: 16-26-27-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H250-H314
• GHS Precautionary statements: P210-P222-P231-P280-P305 + P351 + P338-P422
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2845 4.2/PG 1
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Linear Formula: (CH3)3CCO2B(C2H5)2