2-Bromo-5-chlorophenylboronic acid

HCID 44558136

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Basic information

CAS: 1217501-18-2
Standard SMILES: OB(O)c1cc(Cl)ccc1Br
InChIKey: ZWWJWGKFUCVGFU-UHFFFAOYSA-N
Molecular formula: C6H5BBrClO2
Average molar mass: 235.27 g/mol
Monoisotopic mass: 233.92544958

Names & identifiers

Preferred name: 2-Bromo-5-chlorophenylboronic acid
IUPAC: (2-bromo-5-chlorophenyl)boronic acid
English name: 2-Bromo-5-chlorophenylboronic acid
Molecular formula: C6H5BBrClO2
Molecular weight: 235.27

Names & synonyms

2-Bromo-5-chlorophenylboronic acid1217501-18-2(2-Bromo-5-chlorophenyl)boronic acidMFCD12026715Boronic acid, B-(2-bromo-5-chlorophenyl)-SCHEMBL16050204SCHEMBL29829647DTXSID30659363ZWWJWGKFUCVGFU-UHFFFAOYSA-N(2-Bromo-5-chlorophenyl)boronicacidZB1469AKOS015835239

Show more names

(2-Bromo-5-chlorophenyl)boronic acid (Containing varying amounts of anhydride)

(2-bromo-5-chloro-phenyl)boronic acidB-(2-Bromo-5-chlorophenyl)boronic acidBS-21090SY363476DB-027861CS-0175201E90690F226004

Database identifiers

CAS: 1217501-18-2
PubChem CID: 44558136
DTXSID: DTXSID30659363

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 136

Physicochemical properties

Boiling point: 363.4 · 363.4±52.0 °C(Predicted)
Density: 1.79 · 1.79±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 7.28 · 7.28±0.58(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
HazardClass: IRRITANT
HS Code: 2931900090 · 2931900090

Safety & regulation

Safety data

hs_code: 2931900090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302-H312-H332
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501