Basic information
- Standard SMILES
OB(O)c1c2ccccc2cc2ccccc12- InChIKey
VHHDLIWHHXBLBK-UHFFFAOYSA-N- Molecular formula
- C14H11BO2
- Average molar mass
- 222.05 g/mol
- Monoisotopic mass
- 222.08520999
Names & identifiers
- Preferred name
- 9-Anthraceneboronic Acid
- IUPAC
- anthracen-9-ylboronic acid
- English name
- 9-Anthraceneboronic acid
- Molecular formula
- C14H11BO2
- Molecular weight
- 222.05
Names & synonyms
9-anthraceneboronic acidRefChem:549174626-419-4100622-34-2anthracen-9-ylboronic acidAnthracene-9-boronic acid9-Anthracenylboronic acid9-ANTHRYLBORONIC ACIDBoronic acid, B-9-anthracenyl-(anthracen-9-yl)boronic acid9-anthraceneboronicacidMFCD03425925
Show more names
DKI84CAS:100622-34-29-Anthracenylboronic9-Anthrylboronicacid9-anthracene-boronic9-Anthraceneboronicl
9-boronoanthracene9-borono-anthraceneDTXSID805735009-Anthraceneboronic acid, >=95.0%SY0322039-Anthracene boronic acid9-Anthraceneboronic Acid (contains varying amounts of Anhydride)Boronic acid, 9-anthracenyl-
Database identifiers
- CAS
100622-34-2- PubChem CID
- 15510213
- DTXSID
DTXSID80573500- EC Number
- 626-419-4
- Nikkaji
- J1.614.373A
Properties
Computed structural properties
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Melting point
- 203 · 203-250 °C
- Boiling point
- 479.5 · 479.5±28.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- pka
- 8.53 · 8.53±0.30(Predicted)
- form
- Crystalline Solid
- color
- White to tan
- BRN
- 3301031 · 3301031
- InChI
- InChI=1S/C14H11BO2/c16-15(17)14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9,16-17H
- InChIKey
- VHHDLIWHHXBLBK-UHFFFAOYSA-N
- SMILES
- C1=C2C(C=C3C(=C2)C=CC=C3)=CC=C1B(O)O
- CAS DataBase Reference
- 100622 · 100622-34-2(CAS DataBase Reference)
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 301 · P301+P310
- PPE
- 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- Hazard Codes
- T
- Risk Statements
- 36 · 36/37/38-25
- Safety Statements
- 26 · 26-36-45
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- TSCA
- No
- HazardClass
- IRRITANT
- PackingGroup
- Ⅲ
- HS Code
- 29319090 · 29319090
- Storage Class
- 6.1 D · 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
- Hazard Classifications
- 3 Oral · Acute Tox. 3 Oral
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (93.2%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (93.2%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- No
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29319090
- risk_code
- 36/37/38-25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 26-36-45
- hazard_class
- 6.1
- Storage Class
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
- packing_group
- Ⅲ
- Hazard statements
- H301
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P301+P310
Chemistry & industry
Applications
Description9-Anthraceneboronic acid is a boronic acid compound mainly used as an organic synthesis and reaction reagent. The addition of 9-Anthraceneboronic acid introduces a borate ester bond and an anthracene functional group into ordinary polyvinyl alcohol, which can be used to prepare the composite material poly(vinyl alcohol) anthraceneboronic acid (PVA-ABA), which is suitable for sustainable engineering applications due to its high mechanical strength and toughness, good water resistance, chemical durability, and ease of recycling. It can also be used to prepare stimuli-responsive polymeric materials and highly efficient luminescent materials.
Usessuzuki reaction
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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