2-(hex-3-en-3-yl)-2H-1,3,2-benzodioxaborole

• ChemBase ID: 152922
• Molecular Formular: C12H15BO2
• Molecular Mass: 202.0573
• Monoisotopic Mass: 202.11651012
• SMILES: B1(Oc2ccccc2O1)/C(=C/CC)/CC
• Canonical SMILES: CC/C(=C\CC)/B1Oc2c(O1)cccc2
• InChI: InChI=1S/C12H15BO2/c1-3-7-10(4-2)13-14-11-8-5-6-9-12(11)15-13/h5-9H,3-4H2,1-2H3
• InChIKey: UESZEZBDXVOEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hex-3-en-3-yl)-2H-1,3,2-benzodioxaborole
• IUPAC Traditional name: 2-(hex-3-en-3-yl)-1,3,2-benzodioxaborole
• Synonyms: 2-(cis-1-Ethyl-1-butenyl)benzo[1,3,2]dioxaborole; 2-[cis-1-Ethyl-1-butenyl]-1,3,2-benzodioxaborole; (Z)-3-Hexenyl-3-boronic acid catechol ester; 2-(顺-1-乙基-1-丁烯基)苯并[1,3,2]二氧硼烷; 2-[顺-1-乙基-1-丁烯基]-1,3,2-苯并二氧硼烷; (Z)-3-己烯基-3-硼酸儿茶酚酯

Database IDs

• CAS Number: 37490-28-1
• MDL Number: MFCD10565643
• PubChem SID: 24880809; 162247064
• PubChem CID: 6533912

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.181
• LogD (pH = 7.4): 3.181
• Log P: 3.181
• Molar Refractivity: 80.8227 cm^3
• Polarizability: 24.542402 Å^3
• Polar Surface Area: 26.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 249-250 °C(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 1.014 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5250(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H15BO2

DETAILS

Sigma Aldrich - 575526

Packaging
1 g in glass bottle