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2345-61-1 molecular structure
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(2E)-3-chloroprop-2-enoic acid

ChemBase ID: 78568
Molecular Formular: C3H3ClO2
Molecular Mass: 106.50772
Monoisotopic Mass: 105.98215702
SMILES and InChIs

SMILES:
Cl/C=C/C(=O)O
Canonical SMILES:
OC(=O)/C=C/Cl
InChI:
InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)
InChIKey:
MHMUCYJKZUZMNJ-UHFFFAOYSA-N

Cite this record

CBID:78568 http://www.chembase.cn/molecule-78568.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-chloroprop-2-enoic acid
3-chloroprop-2-enoic acid
IUPAC Traditional name
trans-3-chloroacrylic acid
3-chloroprop-2-enoic acid
Synonyms
trans-3-Chloroacrylic acid
trans-3-Chloroacrylic acid
(2E)-3-Chloroprop-2-enoic acid
(E)-3-Chloroacrylic acid 99%
trans-3-Chloropropenoic acid
反-3-氯丙烯酸
反-3-氯烯丙酸
CAS Number
2345-61-1
EC Number
219-070-0
MDL Number
MFCD00064237
Beilstein Number
1720279
PubChem SID
24853762
162043331
PubChem CID
638124

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -2.514846  Log P 0.8501448 
Molar Refractivity 22.093 cm3 Polarizability 8.525841 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 3.5338707 
H Acceptors H Donor
LogD (pH = 5.5) -1.1089439 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
81-83°C expand Show data source
81-85°C expand Show data source
84-86 °C expand Show data source
Storage Warning
Corrosive expand Show data source
RTECS
AS5960000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
34-36/37 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
H314-H335 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
99% expand Show data source
Linear Formula
ClCH=CHCOOH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dienophile giving Diels-Alder adducts from which base-induced decarboxylation with simultaneous elimination of Cl- yields alkenes, thus making it an acetylene equivalent: J. Org. Chem., 33, 4540 (1968).
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PATENTS

PATENTS

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INTERNET

INTERNET

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