CAS 55039-89-9 2,2-Difluoro-4-pentenoic acid (HCID 11954656)

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Basic information

CAS: 55039-89-9
Standard SMILES: C=CCC(F)(F)C(=O)O
InChIKey: LHOKYUDUAYXFGF-UHFFFAOYSA-N
Molecular formula: C5H6F2O2
Average molar mass: 136.1 g/mol
Monoisotopic mass: 136.03358587

Names & identifiers

Preferred name: 2,2-Difluoro-4-pentenoic acid
IUPAC: 2,2-difluoropent-4-enoic acid
English name: 2,2-Difluoropent-4-enoic acid
Molecular formula: C5H6F2O2
Molecular weight: 136.1

Names & synonyms

2,2-difluoro-4-pentenoic acidRefChem:441166F2-4-PA2,2-difluoropent-4-enoic Acid55039-89-9MFCD098006422,2-difluoropent-4-enoicacidSCHEMBL6144552,2-difluoro-pent-4-enoic acidAKOS00525468110.14272/LHOKYUDUAYXFGF-UHFFFAOYSA-NEN300-156427

Show more names

2,2-Difluoro-4-pentenoicacid,97%2,2-Difluoropent-4-enoic acid,98% (stabilized with MEHQ)

doi:10.14272/LHOKYUDUAYXFGF-UHFFFAOYSA-N4-Pentenoic acid, 2,2-difluoro-FT-0678187DTXSID30474654DS-43SBB085914STL55728222-DIFLUOROPENT-4-ENOIC ACID

Database identifiers

CAS: 55039-89-9
PubChem CID: 11954656
DTXSID: DTXSID30474654
EC Number: 679-451-6
Nikkaji: J667.392I

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 131

Physicochemical properties

Boiling point: 56 · 56-58°C/3mm
Density: 1.218 · 1.218
Flash point: 55 ℃ · 55℃
storage temp.: 2 · 2-8°C
pka: 1.27 · 1.27±0.10(Predicted)
Appearance: Light brown to brown Liquid
Water Solubility: Immiscible with water.
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 280 · P280-P305+P351+P338-P309-P310
Hazard Codes: Xi
RIDADR: 3265 · 3265
HazardClass: IRRITANT
PackingGroup: Ⅱ
HS Code: 2916199590 · 2916199590

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (28.6%)

Safety data

ridadr: 3265
hs_code: 2916199590
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
hazard_class: 8
packing_group: Ⅱ
Hazard statements: H314-H318
Precautionary statements: P280-P305+P351+P338-P309-P310

Chemistry & industry

Applications

Uses2,2-Difluoro-4-pentenoic acid is involved in the iodolactonization reaction to give the corresponding gamma- lactone, which is converted to prepare prepare 5-hydroxy-3,3-difluoropiperidine.