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

• ChemBase ID: 141125
• Molecular Formular: C9H16BClO2
• Molecular Mass: 202.48614
• Monoisotopic Mass: 202.09318783
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/CCl
• Canonical SMILES: ClC/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C9H16BClO2/c1-8(2)9(3,4)13-10(12-8)6-5-7-11/h5-6H,7H2,1-4H3/b6-5+
• InChIKey: HLBDNUSUVDDICF-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-3-chloroprop-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(1E)-3-chloroprop-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: (E)-2-(3-Chloro-1-propenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; E-2-Chloromethylvinylboronic acid pinacol ester; trans-2-Chloromethylvinylboronic acid pinacol ester; E-2-CHLOROMETHYLVINYLBORONIC ACID PINACOL ESTER; E-2-氯甲基乙烯基硼酸频哪醇酯; 反式-2-氯甲基乙烯基硼酸频哪醇酯

Database IDs

• CAS Number: 153724-93-7
• MDL Number: MFCD09260446
• PubChem SID: 162235360; 24885550
• PubChem CID: 11830500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3147
• LogD (pH = 7.4): 3.3147
• Log P: 3.3147
• Molar Refractivity: 50.2203 cm^3
• Polarizability: 21.527163 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 57-62 °C/0.3-0.4 mmHg
• Flash Point: 100 °C; 212 °F
• Density: 1.028 g/mL at 25 °C
• Refractive Index: n20/D 1.4603

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H16BClO2

DETAILS

Sigma Aldrich - 680249

Packaging
1, 5 g in glass bottle