2-Chloro-2-propenoic acid

C₃H₃ClO₂CAS 598-79-8106.50 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Vinyl halide

Properties

Molecular formula: C₃H₃ClO₂
Molar mass: 106.50 g/mol
Exact mass: 105.9822 Da
Melting point: 64–65 °C
Boiling point: 178–179 °C (at 722 Torr)
logP: 0.82Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

598-79-8

SMILES

C=C(Cl)C(=O)O

InChIKey

SZTBMYHIYNGYIA-UHFFFAOYSA-N

InChI

InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 6.79 (d, J = 1.4 Hz, 1H), 6.14 (d, J = 1.4 Hz, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.2, 129.5, 126.3.

[M + H]+

[M + H]+ Calcd for C3H4ClO2 106.9894

[M + Na]+

[M + Na]+ Calcd for C3H3ClNaO2 128.9714

[M − H]−

[M − H]− Calcd for C3H2ClO2 104.9749

Elemental analysis

Anal. Calcd for C3H3ClO2: C, 33.83; H, 2.84.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

2-Propenoic acid, 2-chloro-
Acrylic acid, 2-chloro-
α-Chloroacrylic acid
2-Chloroacrylic acid
Chloroacrylic acid
2-Chloropropenoic acid
NSC 97174

Work with 2-Chloro-2-propenoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Oxalic acid144-62-744 % similar 2-Bromoacrylic acid10443-65-942 % similar 2-Fluoroacrylic acid430-99-942 % similar Methacrylic acid79-41-442 % similar 2-(Trifluoromethyl)acrylic acid381-98-638 % similar Ammonium oxalate1113-38-838 % similar Ethanedioic acid hydrate (1:2)6153-56-638 % similar 2-(Bromomethyl)acrylic acid72707-66-537 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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