2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

• ChemBase ID: 88101
• Molecular Formular: C13H17BO3
• Molecular Mass: 232.08328
• Monoisotopic Mass: 232.1270748
• SMILES: B1(c2c(cccc2)C=O)OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=Cc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BO3/c1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15/h5-9H,1-4H3
• InChIKey: SLJMPQLPRHIAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• IUPAC Traditional name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• Synonyms: 2-Formylphenylboronic acid pinacol ester; 2-Formylbenzeneboronic acid pinacol ester; 2-Boronobenzaldehyde, pinacol ester; 2-Formylbenzeneboronic acid, pinacol ester 97%; 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde; 2-Formylphenylboronic acid pinacol ester; 2-甲酰苯硼酸频哪酯; 2-(4,4,5,5-四甲基-1,3,2-二杂氧戊硼烷-2-基)苯甲醛; 2-甲酰基苯基硼酸频哪醇酯

Database IDs

• CAS Number: 380151-85-9
• MDL Number: MFCD07363841
• PubChem SID: 162075141; 24885782
• PubChem CID: 10977322

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5759
• LogD (pH = 7.4): 3.5759
• Log P: 3.5759
• Molar Refractivity: 62.2971 cm^3
• Polarizability: 25.893217 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F; 110°C
• Density: 1.053; 1.0532; 1.0532 g/mL at 25 °C
• Refractive Index: 1.5130; 1.5143; n20/D 1.5143

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H17BO3

DETAILS

Sigma Aldrich - 683817

Packaging
1, 5 g in glass bottle