2-Fluoro-5-(methoxycarbonyl)benzeneboronic acid

HCID 23005366CAS 850568-04-6
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)c1ccc(F)c(B(O)O)c1
InChIKey
MSASJWBQVSRTOE-UHFFFAOYSA-N
Molecular formula
C8H8BFO4
Average molar mass
197.96 g/mol
Monoisotopic mass
198.0499671

Names & identifiers

Preferred name
2-Fluoro-5-(methoxycarbonyl)benzeneboronic acid
IUPAC
(2-fluoro-5-methoxycarbonylphenyl)boronic acid
English name
2-Fluoro-5-(methoxycarbonyl)phenylboronic acid
Molecular formula
C8H8BFO4
Molecular weight
197.96

Names & synonyms

2-Fluoro-5-(methoxycarbonyl)benzeneboronic acidRefChem:472444801-968-4850568-04-62-Fluoro-5-(methoxycarbonyl)phenylboronic acid(2-Fluoro-5-(methoxycarbonyl)phenyl)boronic acid2-FLUORO-5-METHOXYCARBONYLPHENYLBORONIC ACID(2-Fluoro-5-methoxycarbonylphenyl)boronic acidMFCD06659868(2-fluoro-5-methoxycarbonyl-phenyl)boronic acid[2-fluoro-5-(methoxycarbonyl)phenyl]boronic acidSCHEMBL701513
Show more names
AKOS BRN-0796uoro-5-(methoxycarbonyLMETHYL 3-BORONO-4-FLUOROBENZOATE2-Fluoro-5-(methoxycarbonyl)benzeneboronic-Fluoro-5-(methoxycarbonyl)phenylboronic acid(2-FLUORO-5-METHOXYCARBONYL)BENZENEBORONIC ACIDBenzoic acid, 3-borono-4-fluoro-, 1-methyl ester2-Fluoro-5-(methoxycarbonyl)benzeneboronicacid97%2-Fluoro-5-(methoxycarbonyl)benzeneboronic acid 97%
SCHEMBL29626852DTXSID10629640MSASJWBQVSRTOE-UHFFFAOYSA-NSBB092230AKOS004113827AB26509CS-W010555PS-9442

Database identifiers

CAS
850568-04-6
PubChem CID
23005366
DTXSID
DTXSID10629640
EC Number
801-968-4

Properties

Computed structural properties

Topological polar surface area
66.8 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
5
Rotatable bonds
3
Heavy atoms
14

Physicochemical properties

Melting point
210 · 210-212
Boiling point
361 · 361.0±52.0 °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
7.53 · 7.53±0.58(Predicted)
Appearance
White to off-white Solid

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Safety data

hs_code
2931900090
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
hazard_note
Irritant
Hazard statements
H315-H319-H335

Chemistry & industry

Applications

Usessuzuki reaction

Uses2-Fluoro-5-methoxycarbonylphenylboronic acid

Upstream & downstream products

Suppliers50 total

韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
T&W GROUP021-61551611 13296011611 · [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]

Related reactions

3 records
New reaction record

Linked notes

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