2-[(1E)-3-methoxyprop-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 134654
• Molecular Formular: C10H19BO3
• Molecular Mass: 198.06706
• Monoisotopic Mass: 198.14272487
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/COC
• Canonical SMILES: COC/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H19BO3/c1-9(2)10(3,4)14-11(13-9)7-6-8-12-5/h6-7H,8H2,1-5H3/b7-6+
• InChIKey: FBAOFKFCKHJXRU-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-3-methoxyprop-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(1E)-3-methoxyprop-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: (E)-2-(3-Methoxy-1-propen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-3-Methoxy-1-propenylboronic acid pinacol ester; TRANS-3-METHOXY-1-PROPENYLBORONIC ACID PINACOL ESTER; (E)-2-(3-甲氧基-1-丙烯-1-基)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 反-3-甲氧基-1-丙烯基硼酸频哪醇酯

Database IDs

• CAS Number: 165059-42-7
• MDL Number: MFCD05664297
• PubChem SID: 24881420; 162228930
• PubChem CID: 16217443

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4463
• LogD (pH = 7.4): 2.4463
• Log P: 2.4463
• Molar Refractivity: 51.9205 cm^3
• Polarizability: 22.237833 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 229-230 °C(lit.)
• Flash Point: 101 °C; 213.8 °F
• Density: 0.933 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4430(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C10H19BO3

DETAILS

Sigma Aldrich - 592935

Packaging
1, 10 g in glass bottle