2-chloro-2H-1,3,2-benzodioxaborole

• ChemBase ID: 150895
• Molecular Formular: C6H4BClO2
• Molecular Mass: 154.35876
• Monoisotopic Mass: 153.99928745
• SMILES: B1(Oc2ccccc2O1)Cl
• Canonical SMILES: ClB1Oc2c(O1)cccc2
• InChI: InChI=1S/C6H4BClO2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
• InChIKey: AZYGEWXDKHFOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2H-1,3,2-benzodioxaborole
• IUPAC Traditional name: 2-chloro-1,3,2-benzodioxaborole
• Synonyms: 2-Chloro-1,3,2-benzodioxaborole; B-Chlorocatecholborane; 2-氯-1,3,2-苯二酚硼酸酯; B-氯-1,2-苯二酚硼烷

Database IDs

• CAS Number: 55718-76-8
• MDL Number: MFCD00043395
• Beilstein Number: 2093985
• PubChem SID: 162245055; 24862330
• PubChem CID: 4136924

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3789
• LogD (pH = 7.4): 2.3789
• Log P: 2.3789
• Molar Refractivity: 57.1065 cm^3
• Polarizability: 15.620898 Å^3
• Polar Surface Area: 26.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58 °C(lit.)
• Flash Point: 140 °F; 60 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2925
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-14-34-37
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H314-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2925 4.1/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H4BClO2

DETAILS

Sigma Aldrich - 362700

Packaging
5, 25 g in glass bottle