Basic information
- CAS
905583-06-4- Standard SMILES
COc1c(B(O)O)ccc(F)c1F- InChIKey
VSALEQTUDXMKST-UHFFFAOYSA-N- Molecular formula
- C7H7BF2O3
- Average molar mass
- 187.94 g/mol
- Monoisotopic mass
- 188.0456306
Names & identifiers
- Preferred name
- (3,4-Difluoro-2-methoxyphenyl)boronic acid
- IUPAC
- (3,4-difluoro-2-methoxyphenyl)boronic acid
- English name
- 3,4-Difluoro-2-methoxyphenylboronic acid
- Molecular formula
- C7H7BF2O3
- Molecular weight
- 187.94
Names & synonyms
905583-06-4(3,4-Difluoro-2-methoxyphenyl)boronic acidDTXSID70681901RefChem:1050061DTXCID706326503,4-DIFLUORO-2-METHOXYPHENYLBORONIC ACIDMFCD13181640(3,4-Difluoro-2-methoxyphenyl)boronicacidSCHEMBL2468624AKOS006336743(3,4-Difluoro-2-methoxy-phenyl)boronic acid2-methoxy-3,4-difluorophenylboro
Show more names
3,4-difluoro-2-methoxybenzeneboronic acidB-(3,4-Difluoro-2-methoxyphenyl)boronic acidBoronic acid, B-(3,4-difluoro-2-methoxyphenyl)-
2-methoxy-3,4-difluorophenylboronic acidCS-13055SY104583DB-344647CS-0095018Y10142F231114
Database identifiers
- CAS
905583-06-4- PubChem CID
- 53216751
- DTXSID
DTXSID70681901
Properties
Computed structural properties
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 170
Physicochemical properties
- Boiling point
- 308 · 308.0±52.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- pka
- 7.61 · 7.61±0.58(Predicted)
- Appearance
- White to yellow Solid
- InChI
- InChI=1S/C7H7BF2O3/c1-13-7-4(8(11)12)2-3-5(9)6(7)10/h2-3,11-12H,1H3
- InChIKey
- VSALEQTUDXMKST-UHFFFAOYSA-N
- SMILES
- B(C1=CC=C(F)C(F)=C1OC)(O)O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
- HS Code
- 2931900090 · 2931900090
Safety & regulation
Safety data
- hs_code
- 2931900090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Applications
Uses3,4-Difluoro-2-methoxyphenylboronic acid is a phenylboronic compound with similar physicochemical properties to phenylboronic acid. It is mainly used as an intermediate in organic synthesis and a basic raw material in pharmaceutical chemistry. It can be used for the structural modification and synthesis of fluorobenzene pharmaceutical molecules and bioactive molecules. For example, some literature reports that this substance can be used for the structural modification and preparation of protein kinase inhibitors.
Suppliers88 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
宁波万核化学科技有限公司+86-15827200700 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
郑州德元凯化工有限公司17837139533 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
Related reactions
2 records
Compound notes
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