Basic information
- CAS
6214-28-4- Standard SMILES
C/C(Cl)=C\C(=O)O- InChIKey
XBOTUWGQYMHUFO-NSCUHMNNSA-N- Molecular formula
- C4H5ClO2
- Average molar mass
- 120.53 g/mol
- Monoisotopic mass
- 119.9978071
Names & identifiers
- Preferred name
- 3-Chloro-2-butenoic acid, (2E)-
- IUPAC
- (E)-3-chlorobut-2-enoic acid
- English name
- trans-3-chlorobutenoic acid
- Molecular formula
- C4H5ClO2
- Molecular weight
- 120.53
Names & synonyms
6214-28-4(E)-3-Chloro-2-butenoic acid2-Butenoic acid, 3-chloro-, (E)-(2E)-3-Chloro-2-butenoic acidNSC-895589U9S7SRV2RDTXSID408711553-Chloro-2-butenoic acid, (2E)-RefChem:1067562DTXCID501476760(E)-3-chlorobut-2-enoic acid(2E)-3-chlorobut-2-enoic acid
Show more names
(E)-3-Chloro-2-butenoic acid - [C90468]
trans-3-Chlorocrotonic acidCrotonic acid, 3-chloro-, (E)-2-butenoic acid, 3-chloro-, (2E)-2-Butenoic acid, 3-chloro-,(2E)-ss-Chlorisocrotonsaure(E)-3-chlorobutenoic acidtrans-3-chlorobutenoic acidSCHEMBL243447
Database identifiers
- CAS
6214-28-4- PubChem CID
- 643136
- DTXSID
DTXSID40871155- UNII
- 9U9S7SRV2R
- Nikkaji
- J135.985A
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 PropertiesCrystal structure
Physicochemical properties
- Melting point
- 61 °C · 61°C
- Boiling point
- 148.96 °C · 148.96°C (rough estimate)
- Density
- 1.1969 · 1.1969
- refractive index
- 1.4704 · 1.4704 (estimate)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 3.9 · 3.90
- Appearance
- Off-white to light yellow Solid
- Water Solubility
- 29.9 g/L · 29.9g/L(19 ºC)
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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