[(1E)-3-chloroprop-1-en-1-yl]boronic acid

• ChemBase ID: 141877
• Molecular Formular: C3H6BClO2
• Molecular Mass: 120.34254
• Monoisotopic Mass: 120.01493751
• SMILES: B(/C=C/CCl)(O)O
• Canonical SMILES: ClC/C=C/B(O)O
• InChI: InChI=1S/C3H6BClO2/c5-3-1-2-4(6)7/h1-2,6-7H,3H2/b2-1+
• InChIKey: JMTGSXGIIONQHI-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1E)-3-chloroprop-1-en-1-yl]boronic acid
• IUPAC Traditional name: (1E)-3-chloroprop-1-en-1-ylboronic acid
• Synonyms: trans-2-Chloromethylvinylboronic acid; 反式-2-氯甲基乙烯基硼酸

Database IDs

• CAS Number: 215951-86-3
• MDL Number: MFCD01074546
• PubChem SID: 162236110; 24879565
• PubChem CID: 6080110

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0541
• LogD (pH = 7.4): 1.0541
• Log P: 1.0541
• Molar Refractivity: 25.1107 cm^3
• Polarizability: 11.1135435 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-113 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: ClCH2CH=CHB(OH)2

DETAILS

Sigma Aldrich - 556599

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

• Reactant for Suzuki-Miyaura cross-coupling reaction1