(pent-4-en-1-yl)boronic acid

• ChemBase ID: 141052
• Molecular Formular: C5H11BO2
• Molecular Mass: 113.95064
• Monoisotopic Mass: 114.08520999
• SMILES: B(CCCC=C)(O)O
• Canonical SMILES: C=CCCCB(O)O
• InChI: InChI=1S/C5H11BO2/c1-2-3-4-5-6(7)8/h2,7-8H,1,3-5H2
• InChIKey: OYPOYNGGXOZFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pent-4-en-1-yl)boronic acid
• IUPAC Traditional name: pent-4-en-1-ylboronic acid
• Synonyms: 4-Pentenylboronic acid; 4-戊烯基硼酸

Database IDs

• CAS Number: 886747-03-1
• MDL Number: MFCD10567002
• PubChem SID: 162235288
• PubChem CID: 11600667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3521
• LogD (pH = 7.4): 1.3521
• Log P: 1.3521
• Molar Refractivity: 29.3566 cm^3
• Polarizability: 12.92032 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-143 °C

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C5H11BO2

DETAILS

Sigma Aldrich - 688304

Packaging
1, 5 g in glass bottle