[3-(methylsulfanyl)phenyl]boronic acid

• ChemBase ID: 10563
• Molecular Formular: C7H9BO2S
• Molecular Mass: 168.02116
• Monoisotopic Mass: 168.04163093
• SMILES: c1cc(cc(c1)B(O)O)SC
• Canonical SMILES: CSc1cccc(c1)B(O)O
• InChI: InChI=1S/C7H9BO2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5,9-10H,1H3
• InChIKey: TYVPOLHSKGEXIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(methylsulfanyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(methylsulfanyl)phenylboronic acid
• Synonyms: 3-(Methylthio)benzeneboronic acid 97%; 3-(Methylthio)phenylboronic acid; 3-Thioanisoleboronic acid; 3-(Methylthio)benzeneboronic acid; 3-(Methylthio)phenylboronic acid; 3-Thioanisoleboronic acid; 3-(METHYLTHIO)PHENYLBORONIC ACID; 3-(甲基硫代)苯硼酸; 3-甲硫基苯硼酸

Database IDs

• CAS Number: 128312-11-8
• EC Number: 000-000-0
• MDL Number: MFCD01319105
• Beilstein Number: 7020728
• PubChem SID: 160973870; 24874524
• PubChem CID: 2734383

CALCULATED PROPERTIES

• Acid pKa: 8.691487
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2948222
• LogD (pH = 7.4): 2.2735667
• Log P: 2.2951
• Molar Refractivity: 43.3624 cm^3
• Polarizability: 18.415524 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-157°C; 158-160°C; 158-161°C; 160-162 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H9BO2S

DETAILS

Sigma Aldrich - 526002

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