2-Phenyl-1,3,2-benzodioxaborole
Basic information
- CAS
5747-23-9- Standard SMILES
c1ccc(B2Oc3ccccc3O2)cc1- InChIKey
NDSRMXNIVBRWFG-UHFFFAOYSA-N- Molecular formula
- C12H9BO2
- Average molar mass
- 196.01 g/mol
- Monoisotopic mass
- 196.0695597
Names & identifiers
- Preferred name
- 2-Phenyl-1,3,2-benzodioxaborole
- IUPAC
- 2-phenyl-1,3,2-benzodioxaborole
- English name
- 2-PHENYL-1,3,2-BENZODIOXABOROLE
- Molecular formula
- C12H9BO2
- Molecular weight
- 196.01
Names & synonyms
2-Phenyl-1,3,2-benzodioxaborole5747-23-9RefChem:10641212-Phenylbenzo[d][1,3,2]dioxaboroleo-Phenylene benzeneboronate1,3,2-Benzodioxaborole, 2-phenyl-MFCD002216202-phenyl-2H-1,3,2-benzodioxaboroleBenzeneboronic acid, cyclic o-phenylene esterBenzeneboronic acid, o-phenylene esterNSC 54020BRN 2938975
Show more names
DAIKIN MEC-101o-phenylenebenzeneboronateBenzeneboronicacid,catecholesterbenzeneboronicacid,o-phenyleneester(E)-1-(4-methylphenyl)-3-(3-nitrophenyl)-2-propen-1-one
AI3-61017WLN: T56 BOBOJ CR4-16-00-01658 (Beilstein Handbook Reference)2-Phenyl-1,2-benzodioxaboroleSCHEMBL14533052-phenyl-1,3,2-benzodioxaborolDTXSID40973002NDSRMXNIVBRWFG-UHFFFAOYSA-N
Database identifiers
- CAS
5747-23-9- PubChem CID
- 96121
- DTXSID
DTXSID40973002- Nikkaji
- J54.867G
Properties
Computed structural properties
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 202
Physicochemical properties
- Melting point
- 114 °C · 114 °C
- Boiling point
- 124 ℃ · 124℃ (0.4 Torr)
- Density
- 1.26 g/cm3 · 1.26 g/cm3
- Hazard Codes
- Xi
- Hazard Note
- Irritant
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_note
- Irritant
Chemistry & industry
Upstream & downstream products
Downstream products
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Compound notes
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