[(1E)-non-1-en-1-yl]boronic acid

• ChemBase ID: 10787
• Molecular Formular: C9H19BO2
• Molecular Mass: 170.05696
• Monoisotopic Mass: 170.14781025
• SMILES: C(CCCC/C=C/B(O)O)CC
• Canonical SMILES: CCCCCCC/C=C/B(O)O
• InChI: InChI=1S/C9H19BO2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9,11-12H,2-7H2,1H3/b9-8+
• InChIKey: QQYXRMSFSNQEBV-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1E)-non-1-en-1-yl]boronic acid
• IUPAC Traditional name: (1E)-non-1-en-1-ylboronic acid
• Synonyms: trans-Nonenylboronic acid; trans-1-Nonenylboronic acid; 反式-1-壬烯基硼酸

Database IDs

• CAS Number: 57404-77-0
• MDL Number: MFCD01074618
• PubChem SID: 160974094; 24880988
• PubChem CID: 5942337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2877
• LogD (pH = 7.4): 3.2877
• Log P: 3.2877
• Molar Refractivity: 47.891 cm^3
• Polarizability: 20.29633 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H19BO2

DETAILS

Sigma Aldrich - 579394

Other Notes
Contains varying amounts of anhydride