(hept-1-en-1-yl)boronic acid

• ChemBase ID: 10782
• Molecular Formular: C7H15BO2
• Molecular Mass: 142.0038
• Monoisotopic Mass: 142.11651012
• SMILES: CCCCC/C=C/B(O)O
• Canonical SMILES: CCCCC/C=C/B(O)O
• InChI: InChI=1S/C7H15BO2/c1-2-3-4-5-6-7-8(9)10/h6-7,9-10H,2-5H2,1H3/b7-6+
• InChIKey: LDTJUGVTOZBIBN-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (hept-1-en-1-yl)boronic acid; [(1E)-hept-1-en-1-yl]boronic acid
• IUPAC Traditional name: hept-1-en-1-ylboronic acid; (1E)-hept-1-en-1-ylboronic acid
• Synonyms: (1E)-(Hept-1-en-1-yl)boronic acid 98%; trans-Heptenylboronic acid; (E)-Hept-1-enylboronic acid; trans-1-Hepten-1-ylboronic acid; trans-1-Heptenylboronic acid; trans-1-Hepten-1-ylboronic acid; E-庚烯-1-基硼酸; 反式-1-庚烯-1-基硼酸

Database IDs

• CAS Number: 57404-76-9
• MDL Number: MFCD01074600
• PubChem SID: 160974089; 24880987
• PubChem CID: 5708385

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.495082
• LogD (pH = 7.4): 2.4936614
• Log P: 2.4951
• Molar Refractivity: 38.689 cm^3
• Polarizability: 16.607079 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.876737

PROPERTIES

Physical Property

• Melting Point: 107-111 °C(lit.); 107-111°C; 88-92°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C7H15BO2

DETAILS

Sigma Aldrich - 579386

Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle
Application
Reactant for:
• Suzuki-Miyaura alkenylation1
• Palladacycle-catalyzed asymmetric ring-opening reaction of oxabicyclic alkenes2
• Double Suzuki couplings3
• Rhodium-catalyzed asymmetric addition reactions4