Basic information
- CAS
55831-56-6- Standard SMILES
C/C(Cl)=C/C(=O)O- InChIKey
XBOTUWGQYMHUFO-IHWYPQMZSA-N- Molecular formula
- C4H5ClO2
- Average molar mass
- 120.53 g/mol
- Monoisotopic mass
- 119.9978071
Names & identifiers
- Preferred name
- 3-Chlorobut-2-enoic acid
- IUPAC
- (Z)-3-chlorobut-2-enoic acid
- English name
- 3-Chloro-but-2-enoic acid
- Molecular formula
- C4H5ClO2
- Molecular weight
- 120.53
Names & synonyms
3-chlorobut-2-enoic acidRefChem:500469842-939-655831-56-6(Z)-3-chlorobut-2-enoic acid2-Butenoic acid, 3-chloro-(2Z)-3-Chloro-2-butenoic acid3-Chlorocrotonic acid3-Chloro-2-butenoic acid(2Z)-3-chlorobut-2-enoic acidcis-3-Chlorocrotonic acid2-butenoic acid, 3-chloro-, (2Z)-
Show more names
3-Chloro-but-2-enoic acid(2Z)-3-Chloro-2-butenoic acid - [C89202]
NSC-26132NSC-895593-Chloro-cis-crotonic acidcis-.beta.-Chlorocrotonic acidss-ChlorcrotonsaureCrotonic acid, 3-chloro-, (Z)-2-Butenoic acid, 3-chloro-, (Z)-3-chlorobut-2-enoicacid
Database identifiers
- CAS
55831-56-6、6213-90-7- PubChem CID
- 643137
- DTXSID
DTXSID70349115- UNII
- AB5M4E35XZ
- EC Number
- 842-939-6
- Nikkaji
- J135.986J
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 106
Experimental & physicochemical properties
SpringerMaterials PropertiesFusion temperature
Physicochemical properties
- Melting point
- 61 °C · 61°C
- Boiling point
- 148.96 °C · 148.96°C (rough estimate)
- Density
- 1.1905 · 1.1905
- refractive index
- 1.4704 · 1.4704 (estimate)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 4.1 · 4.10
- Appearance
- White to light yellow Solid
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Chemistry & industry
Suppliers3 total
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
都创（上海）医药科技股份有限公司021-58099077-8041 18601625411 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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