2-Chloro-2-propenoic acid
Basic information
- CAS
598-79-8- Standard SMILES
C=C(Cl)C(=O)O- InChIKey
SZTBMYHIYNGYIA-UHFFFAOYSA-N- Molecular formula
- C3H3ClO2
- Average molar mass
- 106.51 g/mol
- Monoisotopic mass
- 105.982157
Overview
2-chloroacrylic acid is a chlorocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by chlorine. It has a role as a metabolite. It is a chlorocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is functionally related to an acrylic acid. It is a conjugate acid of a 2-chloroacrylate.
Names & identifiers
- Preferred name
- 2-Chloro-2-propenoic acid
- IUPAC
- 2-chloroprop-2-enoic acid
- English name
- 2-Chloroacrylic acid
- Molecular formula
- C3H3ClO2
- Molecular weight
- 106.51
Names & synonyms
2-Chloroacrylic acid598-79-82-Propenoic acid, 2-chloro-2-CHLORO-2-PROPENOIC ACIDAcrylic acid, 2-chloro-N6B9YWM4XUNSC-97174DTXSID5060514CHEBI:73963RefChem:86440DTXCID3042710209-953-9
Show more names
chloroacrylicacid2-chloropyleneacid2-chloro-acrylicaciRARECHEM AL BO 00822-Chloropropenoic acid2-chloro-2-propenoicaci2-Chloroacrylicacid,98+%
2-chloroprop-2-enoic acidChloroacrylic acid2-CHLOROACRYLICACIDalpha-Chloroacrylic acidMFCD00014336alpha-Chl.alpha.-Chloroacrylic acidEINECS 209-953-9
Database identifiers
- CAS
598-79-8- PubChem CID
- 11735
- DTXSID
DTXSID5060514- ChEBI
CHEBI:73963- UNII
- N6B9YWM4XU
- EC Number
- 209-953-9
- Nikkaji
- J2.722G
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 86.8
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Halogenated fatty acids [FA0109]
Physicochemical properties
- Melting point
- 65 °C · 65°C
- Boiling point
- 118.27 °C · 118.27°C (rough estimate)
- Density
- 1.2288 · 1.2288 (rough estimate)
- refractive index
- 1.41 · 1.4100 (estimate)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 2.41 · 2.41±0.11(Predicted)
- Appearance
- White to off-white Solid
- Water Solubility
- Soluble in water.
- BRN
- 1098503 · 1098503
- InChI
- InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)
- InChIKey
- SZTBMYHIYNGYIA-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C(Cl)=C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- tsca
- TSCA listed
- rtecs
- AS5952000
- ridadr
- 3261
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- safety_code
- 26-36/37/39
- hazard_class
- 8
- packing_group
- II
- Hazard statements
- H314-H318
- Precautionary statements
- P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Propenoic acid, 2-chloro-: ACTIVE
Applications
Uses2-Chloroacrylic acid is used as a halochemicals, organic synthesis.
Additional notes
DefinitionChEBI: A chlorocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by chlorine.
Suppliers
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Related reactions
2 records
Compound notes
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