2-(1,3,2-dioxaborinan-2-yl)benzonitrile

• ChemBase ID: 91464
• Molecular Formular: C10H10BNO2
• Molecular Mass: 187.0029
• Monoisotopic Mass: 187.08045897
• SMILES: O1CCCOB1c1c(cccc1)C#N
• Canonical SMILES: N#Cc1ccccc1B1OCCCO1
• InChI: InChI=1S/C10H10BNO2/c12-8-9-4-1-2-5-10(9)11-13-6-3-7-14-11/h1-2,4-5H,3,6-7H2
• InChIKey: REQZFVYFYAZUMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3,2-dioxaborinan-2-yl)benzonitrile
• IUPAC Traditional name: 2-(1,3,2-dioxaborinan-2-yl)benzonitrile
• Synonyms: 2-(2-Cyanophenyl)-1,3,2-dioxaborinane; 2-(1,3,2-Dioxaborinan-2-yl)benzonitrile; 2-Cyanobenzeneboronic acid, propane-1,3-diol ester; 2-Cyanobenzeneboronic acid 1,3-propanediol ester; 2-(1,3,2-DIOXABORINAN-2-YL)BENZONITRILE; 2-(1,3,2-Dioxaborolan-2-yl)benzonitrile; 2-Cyanophenylboronic acid propanediol ester; 2-Cyanophenylboronic acid 1,3-propanediol ester; 2-氰基苯硼酸 1,3-丙二醇酯; 2-(1,3,2,2-四甲基-二氧杂环戊硼烷-2-基)苯甲腈; 2-氰基苯基硼酸丙二醇酯; 2-氰基苯基硼酸1,3-丙二醇酯

Database IDs

• CAS Number: 172732-52-4
• MDL Number: MFCD04039012
• PubChem SID: 162078163; 24884003
• PubChem CID: 3529602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7849
• LogD (pH = 7.4): 2.7849
• Log P: 2.7849
• Molar Refractivity: 48.1861 cm^3
• Polarizability: 20.304504 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-45°C; 46-56 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C10H10BNO2

DETAILS

Sigma Aldrich - 653934

Packaging
1 g in glass bottle