{3-[(cyclopropylmethyl)sulfanyl]phenyl}boronic acid

• ChemBase ID: 64237
• Molecular Formular: C10H13BO2S
• Molecular Mass: 208.08502
• Monoisotopic Mass: 208.07293106
• SMILES: B(c1cc(SCC2CC2)ccc1)(O)O
• Canonical SMILES: OB(c1cccc(c1)SCC1CC1)O
• InChI: InChI=1S/C10H13BO2S/c12-11(13)9-2-1-3-10(6-9)14-7-8-4-5-8/h1-3,6,8,12-13H,4-5,7H2
• InChIKey: MKUPUWRGZDJOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(cyclopropylmethyl)sulfanyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(cyclopropylmethyl)sulfanyl]phenylboronic acid
• Synonyms: 3-(Cyclopropylmethyl)thiophenylboronic acid

Database IDs

• CAS Number: 1025746-82-0
• MDL Number: MFCD09025757
• PubChem SID: 162029976
• PubChem CID: 16427135

CALCULATED PROPERTIES

• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.690168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8972213
• LogD (pH = 7.4): 2.875903
• Log P: 2.8975
• Molar Refractivity: 55.3536 cm^3
• Polarizability: 23.214237 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%