Basic information
- CAS
4612-28-6- Standard SMILES
OB(O)c1cccc(B(O)O)c1- InChIKey
UXPAASVRXBULRG-UHFFFAOYSA-N- Molecular formula
- C6H8B2O4
- Average molar mass
- 165.75 g/mol
- Monoisotopic mass
- 166.06086954
Names & identifiers
- Preferred name
- 1,3-Benzenediboronic acid
- IUPAC
- (3-boronophenyl)boronic acid
- English name
- 1,3-Benzenediboronic acid
- Molecular formula
- C6H8B2O4
- Molecular weight
- 165.75
Names & synonyms
1,3-benzenediboronic acidDTXSID10282315RefChem:412881DTXCID70233469635-150-14612-28-61,3-phenylenediboronic acid(3-boronophenyl)boronic acid1,3-Benzenediboronicacid1,3-benzendiboronic acidMFCD03092915m-Benzenediboronic acid
Show more names
1,3-Benzenediboronicaci1,3-Benzendibororic AcidBenzene-1,3-diboronic acid1,3-Benzenediboronicacid,97%B,B'-1,3-Phenylenebis[boronic acid
m-phenylenebisboronic acidBoronic acid, 1,3-phenylenebis-1,3-phenylenediboronicacid[3-(DIHYDROXYBORANYL)PHENYL]BORONIC ACIDNSC-25409AKOS006222695AMY939m-phenylenediboronic acid
Database identifiers
- CAS
4612-28-6- PubChem CID
- 230477
- DTXSID
DTXSID10282315- UNII
- LDX93R23WZ
- EC Number
- 635-150-1
- Nikkaji
- J671.739J
Properties
Computed structural properties
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 128
Physicochemical properties
- Melting point
- 300 °C · >300°C
- Boiling point
- 456.4 · 456.4±55.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 8.14 · 8.14±0.10(Predicted)
- Appearance
- White to off-white Solid
- Water Solubility
- Slightly soluble in water.
- InChI
- InChI=1S/C6H8B2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-12H
- InChIKey
- UXPAASVRXBULRG-UHFFFAOYSA-N
- SMILES
- C1(B(O)O)=CC=CC(B(O)O)=C1
- CAS DataBase Reference
- 4612 · 4612-28-6(CAS DataBase Reference)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Warning
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310a-P321-P405-P501a
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.7%)
Safety data
- hs_code
- 29310095
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS06
- hazard_code
- Xn
- safety_code
- 26-36/37/39-36
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310a-P321-P405-P501a
Chemistry & industry
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
BAYNOE CHEM CO.,LTD+86-21-34783353 +8615000719740 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
杭州奥得科技有限公司0571-88772972-0 15057128248 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
郑州德元凯化工有限公司17837139533 · [email protected]
Syntechem Co.,Ltd[email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
Related reactions
4 records
Compound notes
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