(3-cyanophenyl)boronic acid

• ChemBase ID: 7927
• Molecular Formular: C7H6BNO2
• Molecular Mass: 146.93904
• Monoisotopic Mass: 147.04915884
• SMILES: B(c1cc(C#N)ccc1)(O)O
• Canonical SMILES: N#Cc1cccc(c1)B(O)O
• InChI: InChI=1S/C7H6BNO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H
• InChIKey: XDBHWPLGGBLUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-cyanophenyl)boronic acid
• IUPAC Traditional name: 3-cyanophenylboronic acid
• Synonyms: 3-Boronobenzonitrile; 3-Cyanobenzeneboronic acid; (m-Cyanophenyl)boronic acid; 3-Cyanobenzeneboronic acid; 3-Cyanophenylboronic acid; 3-Cyanophenylboronic acid; 3-Cyanobenzeneboronic acid; (3-cyanophenyl)boronic acid; 3-Cyanophenylboronic acid; 3-氰基苯硼酸

Database IDs

• CAS Number: 150255-96-2; 1072945-82-4
• EC Number: 000-000-0
• MDL Number: MFCD01318967
• Beilstein Number: 6136720
• PubChem SID: 24873666; 160971234
• PubChem CID: 2734325

CALCULATED PROPERTIES

• Acid pKa: 8.625019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4544762
• LogD (pH = 7.4): 1.429806
• Log P: 1.4548
• Molar Refractivity: 36.3251 cm^3
• Polarizability: 15.3625965 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C; 298 °C (dec.)(lit.); 298°C; ca 298°C dec.
• Hydrophobicity(logP): 1.028

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0%; 95%; 97%; 98%; 98+%
• Linear Formula: NCC6H4B(OH)2

DETAILS

Sigma Aldrich - 513016

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