CAS 913835-71-9 2-Chloro-5-hydroxybenzeneboronic acid (HCID 44119342)

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Basic information

CAS: 913835-71-9
Standard SMILES: OB(O)c1cc(O)ccc1Cl
InChIKey: SLAPQAZQRNMJLC-UHFFFAOYSA-N
Molecular formula: C6H6BClO3
Average molar mass: 172.37 g/mol
Monoisotopic mass: 172.00985213

Names & identifiers

Preferred name: 2-Chloro-5-hydroxybenzeneboronic acid
IUPAC: (2-chloro-5-hydroxyphenyl)boronic acid
English name: 2-CHLORO-5-HYDROXYBENZENEBORONIC ACID 98
Molecular formula: C6H6BClO3
Molecular weight: 172.37

Names & synonyms

2-Chloro-5-hydroxybenzeneboronic acidRefChem:469349874-615-5913835-71-9(2-Chloro-5-hydroxyphenyl)boronic acid2-Chloro-5-hydroxyphenylboronic acidMFCD08689478SCHEMBL262997Boronic acid, (2-chloro-5-hydroxyphenyl)-DTXSID206571512-CHLORO-5-HYDROXYBENZENEBORONIC ACID 98(2-chloro-5-hydroxy-phenyl)boronic acid

Show more names

3-Borono-4-chlorophenol(2-Chloro-5-hydroxyphenyl)(2-Chloro-5-hydroxyphenyl)boronicaci2-Chloro-5-hydroxybenzeneboronic acid 98%Boronic acid, B-(2-chloro-5-hydroxyphenyl)-

Boronicacid, B-(2-chloro-5-hydroxyphenyl)-SCHEMBL29954835SLAPQAZQRNMJLC-UHFFFAOYSA-N(2-Chloro-5-hydroxyphenyl)boronicacid2-chloro-5-hydroxy-phenylboronic acid2-chloro-5-hydroxyphenyl boronic acidAKOS006222937AB48247

Database identifiers

CAS: 913835-71-9
PubChem CID: 44119342
DTXSID: DTXSID20657151
EC Number: 874-615-5

Properties

Computed structural properties

Topological polar surface area: 60.7 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 133

Physicochemical properties

Melting point: 263 · 263-265
Boiling point: 404.2 · 404.2±55.0 °C(Predicted)
Density: 1.49 · 1.49±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
form: solid
pka: 7.96 · 7.96±0.58(Predicted)
color: Yellow
CAS DataBase Reference: 913835 · 913835-71-9
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
Risk Statements: 41 · 41
Safety Statements: 26 · 26-39
Hazard Note: Irritant/Keep Cold
HS Code: 2931900090 · 2931900090

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

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

Safety data

hs_code: 2931900090
risk_code: 41
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26-39
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses2-Chloro-5-hydroxybenzeneboronic Acid is used in the design and preparation arylaminobenzotriazines as inhibitors of AbI and AbI-T315I enzymes. As well as benzotriazine based small molecules as novel inhibitors of Src kinase.