2-(Bromomethyl)acrylic Acid

Product Information

Molecular Formula:
C4H5BrO2
Molecular Weight:
164.99
Description
Reacts with aldehydes and ketones to form α-methylene-butyrolactones. Used in the synthesis of methotrexate analogues.
Synonyms
2-(bromomethyl)-2-propenoic acid; 2-(bromomethyl)prop-2-enoic acid
IUPAC Name
2-(bromomethyl)prop-2-enoic acid
Canonical SMILES
C=C(CBr)C(=O)O
InChI
InChI=1S/C4H5BrO2/c1-3(2-5)4(6)7/h1-2H2,(H,6,7)
InChI Key
NOOYFQLPKUQDNE-UHFFFAOYSA-N
Boiling Point
268.8 ℃ at 760 mmHg
Melting Point
70-73 ℃ (lit.)
Purity
98 %
Density
1.696 g/cm3
Solubility
Other solvents(Soluble) : Methanol
Appearance
Beige crystalline solid
Storage
2-8 ℃
LogP
1.02210

Safety Information

Hazards
H314
Precautionary Statement
P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word
Danger

Computed Properties

XLogP3
0.9
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
163.94729 g/mol
Monoisotopic Mass
163.94729 g/mol
Topological Polar Surface Area
37.3Ų
Heavy Atom Count
7
Formal Charge
0
Complexity
97.9
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-113968833-A Phenol derivative containing alpha-methylene-gamma-butyrolactone structure, preparation method and application thereof 2021-12-03
CN-113582776-A Garlic sulfur coating compound fertilizer and preparation method thereof 2021-08-06
CN-113549239-A High-barrier degradable film and preparation method thereof 2021-07-16
WO-2022020716-A1 Heterocyclic inhibitors of tead for treating cancer 2020-07-24
JP-2021195466-A Polyconjugated ester and its production method and curable composition and its cured product 2020-06-16
WO-2021195626-A1 The use of molecularly imprinted polymers for the rapid detection of emerging viral outbreaks 2020-03-27
WO-2021173731-A1 Selective androgen receptor covalent antagonists (sarcas) and methods of use thereof 2020-02-25
WO-2021089395-A1 Gem-disubstituted heterocyclic compounds and their use as idh inhibitors 2019-11-08
US-2020392371-A1 Coated devices and related methods 2019-06-14
WO-2020248072-A1 Coated devices and related methods 2019-06-14

Literatures

PMID Publication Date Title Journal
20936869 2010-11-05 Stereoselective α,α'-annelation reactions of 1,3-dioxan-5-ones The Journal of organic chemistry
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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