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

• ChemBase ID: 135830
• Molecular Formular: C9H16BBrO2
• Molecular Mass: 246.93714
• Monoisotopic Mass: 246.04267215
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/CBr
• Canonical SMILES: BrC/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C9H16BBrO2/c1-8(2)9(3,4)13-10(12-8)6-5-7-11/h5-6H,7H2,1-4H3/b6-5+
• InChIKey: VMMCNBSXAISQSS-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-3-bromoprop-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(1E)-3-bromoprop-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(3-Bromopropenyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane; 3-Bromo-1-propenyl boronic acid pinacol ester; E-2-Bromomethyl vinylboronic acid pinacol ester; trans-3-Bromo-1-propen-1-ylboronic acid pinacol ester; TRANS-3-BROMO-1-PROPEN-1-YLBORONIC ACID PINACOL ESTER; 2-(3-溴丙烯基)-4,4,5,5-四甲基-[1,3,2]二氧杂戊硼烷; 3-溴-1-丙烯基硼酸频哪醇酯; E-2-溴甲基乙烯基硼酸频哪醇酯; 反式-3-溴-1-丙烯-1-基硼酸频哪醇酯

Database IDs

• CAS Number: 870777-31-4
• MDL Number: MFCD06798093
• PubChem SID: 162230101
• PubChem CID: 13582705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.378
• LogD (pH = 7.4): 3.378
• Log P: 3.378
• Molar Refractivity: 53.2038 cm^3
• Polarizability: 22.38929 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.214 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4830(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: 26-36/37/39-45
• 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): C9H16BBrO2