2-Ethoxy-5-methylphenylboronic acid

Product Information

Molecular Formula:
C9H13O3B
Molecular Weight:
180.0087
Description
2-Ethoxy-5-methylphenylboronic Acid is a boronic acid derivative used as a key intermediate in the synthesis of certain biologically active compounds. It plays a significant role in the development and production of antiviral drugs and other pharmaceutical products targeting various diseases.
Synonyms
2-ETHOXY-5-METHYLBENZENEBORONIC ACID; 2-ETHOXY-5-METHYLPHENYLBORONIC ACID; AKOS BRN-0888; (2-Ethoxyl-5-methylphenyl)boronic acid; 2-Ethoxy-5-methylbenzeneboronic acid 95%; 4-Ethoxytoluene-3-boronic acid
IUPAC Name
(2-ethoxy-5-methylphenyl)boronic acid
Canonical SMILES
B(C1=C(C=CC(=C1)C)OCC)(O)O
InChI
InChI=1S/C9H13BO3/c1-3-13-9-5-4-7(2)6-8(9)10(11)12/h4-6,11-12H,3H2,1-2H3
InChI Key
KBGGTPGSWHNQEX-UHFFFAOYSA-N
Boiling Point
351.9°C at 760 mmHg
Melting Point
89-94°C(lit.)
Purity
98%
Density
1.11 g/cm3
Storage
Keep Cold

Computed Properties

Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
180.0957744 g/mol
Monoisotopic Mass
180.0957744 g/mol
Topological Polar Surface Area
49.7Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
152
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
CN-112079829-A 1,2, 4-triazole [4,3-a ] pyridine derivative and preparation method and application thereof 2019-06-14
CN-112079829-B 1,2, 4-triazole [4,3-a ] pyridine derivative and preparation method and application thereof 2019-06-14
US-2020234798-A1 Extrapolative prediction of enantioselectivity enabled by computer-driven workflow, new molecular representations and machine learning 2019-01-17
CA-2837146-A1 Benzocycloheptene acetic acids 2011-06-06
EP-2718264-A1 Benzocycloheptene acetic acids 2011-06-06
EP-2718264-B1 Benzocycloheptene acetic acids 2011-06-06
JP-2014522407-A Benzocycloheptene acetic acid 2011-06-06
KR-20140041589-A Benzocycloheptene acetic acid 2011-06-06
MX-2013013849-A ACIDS BENZOCICLOHEPTENO ACETICOS. 2011-06-06
US-2012309796-A1 Benzocycloheptene acetic acids 2011-06-06
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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