(2-Chloro-5-nitrophenyl)boronic acid

HCID 24901770

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Basic information

CAS: 867333-29-7
Standard SMILES: O=[N+]([O-])c1ccc(Cl)c(B(O)O)c1
InChIKey: KNFHCUNPMBSLRK-UHFFFAOYSA-N
Molecular formula: C6H5BClNO4
Average molar mass: 201.37 g/mol
Monoisotopic mass: 201.0000155

Names & identifiers

Preferred name: (2-Chloro-5-nitrophenyl)boronic acid
IUPAC: (2-chloro-5-nitrophenyl)boronic acid
English name: 2-Chloro-5-nitrophenylboronic acid
Molecular formula: C6H5BClNO4
Molecular weight: 201.37

Names & synonyms

867333-29-7(2-chloro-5-nitrophenyl)boronic acidDTXSID00647878RefChem:205909DTXCID905986282-CHLORO-5-NITROPHENYLBORONIC ACID2-Chloro-5-nitrobenzeneboronic acid2-Chloro-5-Nitrobenzeneboronic Acid 97MFCD030953232-chloro-5-nitro phenyl boronic acidAKOS015849911CS-W003030

Show more names

3-chloro -5-nitrobenzeneboric acidoro-5-NitrophenyL3-Borono-4-chloronitrobenzene2-Chloro-5-nitorphenylboronic acid2-Chloro-5-nitrophenylboronic acid ,97%2-Chloro-5-nitrobenzeneboronic acid 97%Boronic acid, B-(2-chloro-5-nitrophenyl)-Boronicacid, (2-chloro-5-nitrophenyl)- (9CI)

SY022543(2-chloro-5-nitro-phenyl)boronic acidAM804438Vismodegib Impurity 17A841820DTXSID00647SCHEMBL1528929SCHEMBL29957526

Database identifiers

CAS: 867333-29-7
PubChem CID: 24901770
DTXSID: DTXSID00647878
EC Number: 688-065-7

Properties

Computed structural properties

Topological polar surface area: 86.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 198

Physicochemical properties

Melting point: 236 · 236-238
Boiling point: 392.9 · 392.9±52.0 °C(Predicted)
Density: 1.54 · 1.54±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 6.63 · 6.63±0.58(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C6H5BClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3,10-11H
InChIKey: KNFHCUNPMBSLRK-UHFFFAOYSA-N
SMILES: B(C1=CC([N+]([O-])=O)=CC=C1Cl)(O)O
CAS DataBase Reference: 867333 · 867333-29-7
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
HazardClass: IRRITANT
HS Code: 2931900090 · 2931900090

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)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.