4-Chloro-3-(methoxycarbonyl)benzeneboronic acid
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Basic information
- CAS
874219-45-1- Standard SMILES
COC(=O)c1cc(B(O)O)ccc1Cl- InChIKey
YEPWHDGFBVDINZ-UHFFFAOYSA-N- Molecular formula
- C8H8BClO4
- Average molar mass
- 214.41 g/mol
- Monoisotopic mass
- 214.0204166
Names & identifiers
- Preferred name
- 4-Chloro-3-(methoxycarbonyl)benzeneboronic acid
- IUPAC
- (4-chloro-3-methoxycarbonylphenyl)boronic acid
- English name
- 4-CHLORO-3-(METHOXYCARBONYL)PHENYLBORONIC ACID
- Molecular formula
- C8H8BClO4
- Molecular weight
- 214.41
Names & synonyms
4-Chloro-3-(methoxycarbonyl)benzeneboronic acidRefChem:521243801-531-84-CHLORO-3-(METHOXYCARBONYL)PHENYLBORONIC ACID874219-45-1(4-chloro-3-(methoxycarbonyl)phenyl)boronic acidMFCD06801690(4-chloro-3-methoxycarbonylphenyl)boronic acid4-chloro-3-methoxycarbonylphenylboronic acid[4-chloro-3-(methoxycarbonyl)phenyl]boronic acidAKOS004119207CS-W005484
Show more names
AKOS BRN-0543METHYL 5-BORONO-2-CHLOROBENZOATE4-chloro-3-(methoxy)phenylboric acid5-Borono-2-Chloro-Benzoic Acid 1-Methyl EsterBenzoicacid, 5-borono-2-chloro-, 1-methyl ester4-Chloro-3-(methoxycarbonyl)benzeneboronic acid 98%
AB30087C3320EN300-73839874-Chloro-3-(methoxycarbonyl)phenylboronic Acid (contains varying amounts of Anhydride)(4-Chloro-3-methoxycarbonyl-phenyl)boronic acid(4-chloro-3-methA842162SCHEMBL660617
Database identifiers
- CAS
874219-45-1- PubChem CID
- 23005334
- DTXSID
DTXSID30629622- EC Number
- 801-531-8
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 212
Physicochemical properties
- Melting point
- 136 · 136-138
- Boiling point
- 384.2 · 384.2±52.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 7.55 · 7.55±0.10(Predicted)
- color
- White to Almost white
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi,T
- Risk Statements
- 25 · 25
- Safety Statements
- 45 · 45
- Hazard Note
- Irritant/Keep Cold
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2931900090
- risk_code
- 25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T
- hazard_note
- Irritant/Keep Cold
- safety_code
- 45
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Related reactions
2 records
Compound notes
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