[(1Z)-prop-1-en-1-yl]boronic acid

• ChemBase ID: 152904
• Molecular Formular: C3H7BO2
• Molecular Mass: 85.89748
• Monoisotopic Mass: 86.05390986
• SMILES: B(/C=C\C)(O)O
• Canonical SMILES: OB(/C=C\C)O
• InChI: InChI=1S/C3H7BO2/c1-2-3-4(5)6/h2-3,5-6H,1H3/b3-2-
• InChIKey: CBMCZKMIOZYAHS-IHWYPQMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1Z)-prop-1-en-1-yl]boronic acid
• IUPAC Traditional name: (1Z)-prop-1-en-1-ylboronic acid
• Synonyms: cis-Propenylboronic acid; cis-1-Propen-1-ylboronic acid; 顺丙烯硼酸; 顺式-1-丙烯-1-基硼酸

Database IDs

• CAS Number: 7547-96-8
• MDL Number: MFCD04039917
• PubChem SID: 24874784; 162247047
• PubChem CID: 5355539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9099
• LogD (pH = 7.4): 0.9099
• Log P: 0.9099
• Molar Refractivity: 20.285 cm^3
• Polarizability: 9.238657 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-70 °C(lit.)
• Flash Point: 104 °C; 219.2 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0%
• Compostion: trans isomer, ≤10%
• Linear Formula: H3CCH=CHB(OH)2

DETAILS

Sigma Aldrich - 572179

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle