CAS 126617-98-9 2-(Methoxymethyl)benzeneboronic acid (HCID 3759408)

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Basic information

CAS: 126617-98-9
Standard SMILES: COCc1ccccc1B(O)O
InChIKey: JHPPAFXQJZJGEP-UHFFFAOYSA-N
Molecular formula: C8H11BO3
Average molar mass: 165.98 g/mol
Monoisotopic mass: 166.08012461

Names & identifiers

Preferred name: 2-(Methoxymethyl)benzeneboronic acid
IUPAC: [2-(methoxymethyl)phenyl]boronic acid
English name: 2-Methoxymethylphenylboronic acid
Molecular formula: C8H11BO3
Molecular weight: 165.98

Names & synonyms

2-(Methoxymethyl)benzeneboronic acidRefChem:461226805-602-4126617-98-92-Methoxymethylphenylboronic acid(2-(METHOXYMETHYL)PHENYL)BORONIC ACID2-Methoxymethylbenzeneboronic acid2-(Methoxymethyl)phenylboronic acid[2-(methoxymethyl)phenyl]boronic AcidMFCD034121102-Methoxymethylphebylboronic acidBoronic acid, [2-(methoxymethyl)phenyl]-

Show more names

AKOS BRN-02112-(Methoxymethyl)Phenylboronic2-Methoxymethylphenylboronicaci2-methoxymethyl phenylboric acidBoronic acid, B-[2-(methoxymethyl)phenyl]-Boronicacid, [2-(methoxymethyl)phenyl]- (9CI)BORONICACID, [2-(METHOXYMETHYL)PHENYL]- (9CI)

2-Methoxymethyl phenylboronic acid2-(Methoxymethyl)benzeneboroSCHEMBL520432SCHEMBL29504613DTXSID003960312-methoxymethyl-phenylboronic acidJHPPAFXQJZJGEP-UHFFFAOYSA-N(2-methoxymethylphenyl)boronic acid

Database identifiers

CAS: 126617-98-9
PubChem CID: 3759408
DTXSID: DTXSID00396031
EC Number: 805-602-4
Nikkaji: J3.245.874B

Properties

Computed structural properties

Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 129

Physicochemical properties

Boiling point: 309.8 · 309.8±44.0 °C(Predicted)
Density: 1.13 · 1.13±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
pka: 8.5 · 8.50±0.58(Predicted)
color: white
Water Solubility: Slightly soluble in water.
CAS DataBase Reference: 126617 · 126617-98-9(CAS DataBase Reference)
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,Xn
Risk Statements: 22 · 22
HazardClass: IRRITANT
HS Code: 2931900090 · 2931900090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.