CAS 374538-03-1 2-(Methoxycarbonyl)benzeneboronic acid (HCID 2773496)

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Basic information

CAS: 374538-03-1
Standard SMILES: COC(=O)c1ccccc1B(O)O
InChIKey: ODAXNYMENLFYMY-UHFFFAOYSA-N
Molecular formula: C8H9BO4
Average molar mass: 179.97 g/mol
Monoisotopic mass: 180.05938917

Names & identifiers

Preferred name: 2-(Methoxycarbonyl)benzeneboronic acid
IUPAC: (2-methoxycarbonylphenyl)boronic acid
English name: 2-Methoxycarbonylphenylboronic acid
Molecular formula: C8H9BO4
Molecular weight: 179.97

Names & synonyms

2-(Methoxycarbonyl)benzeneboronic AcidRefChem:461178640-205-82-Methoxycarbonylphenylboronic acid374538-03-12-(Methoxycarbonyl)phenylboronic Acid(2-methoxycarbonylphenyl)boronic Acid(2-(methoxycarbonyl)phenyl)boronic acid[2-(methoxycarbonyl)phenyl]boronic acidMFCD02179452Benzene acid 2-methyl esterSCHEMBL129359

Show more names

1-Methyl 2-boronobenzoateBm199METHYL 2-BORONOBENZOATEChemical Formula: C18H19BO62-(Methoxycarbonyl)Phenylboron1-Methyl 2-boronobenzoate (ACI)2-Carbomethoxybenzeneboronicacid2-Methoxycarbonylphenylboronicaci2-(methoxylated)benzylboronic acid

2-methoxycarbonylphenyl boronic acidHY-W002908AC-2662(2-(methoxycarbonyl)phenyl) boronic acid2-MethoxycarbonylphenylboronicacidBCP27576O-(METHOXYCARBONYL)PHENYLBORONIC ACIDA6398

Database identifiers

CAS: 374538-03-1
PubChem CID: 2773496
DTXSID: DTXSID40378497
EC Number: 640-205-8
Nikkaji: J2.042.078B

Properties

Computed structural properties

Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 183

Physicochemical properties

Melting point: 90 · 90-96°C
Boiling point: 359 · 359.0±44.0 °C(Predicted)
Density: 1.25 · 1.25±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: soluble in Methanol
pka: 8.19 · 8.19±0.58(Predicted)
form: Crystalline Powder
color: White
BRN: 8313459 · 8313459
InChI: 1S/C8H9BO4/c1-13-8(10)6-4-2-3-5-7(6)9(11)12/h2-5,11-12H,1H3
InChIKey: ODAXNYMENLFYMY-UHFFFAOYSA-N
SMILES: COC(=O)c1ccccc1B(O)O
CAS DataBase Reference: 374538 · 374538-03-1(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: No
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses2-Methoxycarbonylphenylboronic acid is a biochemical reagent that can be used as a biological material or organic compound for life science related research.

General DescriptionMay contain varying amounts of anhydride