4,4,4-Trichlorobutyric acid
Basic information
- CAS
2345-32-6- Standard SMILES
O=C(O)CCC(Cl)(Cl)Cl- InChIKey
KXPULUVMTDIQOQ-UHFFFAOYSA-N- Molecular formula
- C4H5Cl3O2
- Average molar mass
- 191.44 g/mol
- Monoisotopic mass
- 189.935512
Names & identifiers
- Preferred name
- 4,4,4-Trichlorobutyric acid
- IUPAC
- 4,4,4-trichlorobutanoic acid
- English name
- 4,4,4-Trichlorobutyric acid
- Molecular formula
- C4H5Cl3O2
- Molecular weight
- 191.44
Names & synonyms
4,4,4-Trichlorobutyric acid2345-32-6EINECS 219-065-3DTXSID90178000RefChem:506914DTXCID80100491219-065-34,4,4-trichlorobutanoic acidButanoic acid, 4,4,4-trichloro-MFCD00100736TrichlorbuttersA currencyure4,4,4-trichlorobutanoicacid
Show more names
RARECHEM AL BO 16704,4,4-trichlorobutanoicaciω,ω,ω-trichlorobutanoic acid
SCHEMBL1868226SCHEMBL6049407KXPULUVMTDIQOQ-UHFFFAOYSA-NSBB091336AKOS006230204SB85238AS-60721NS00027421
Database identifiers
- CAS
2345-32-6- PubChem CID
- 75365
- DTXSID
DTXSID90178000- EC Number
- 219-065-3
- Nikkaji
- J213.202H
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 107
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- 43 · 43-44°C
- Boiling point
- 274 ℃ · 274℃
- Density
- 1.551 · 1.551
- Flash point
- 120 ℃ · 120℃
- solubility
- Soluble in aqueous sodium carbonate.
- pka
- 4.18 · 4.18±0.10(Predicted)
- CAS DataBase Reference
- 2345 · 2345-32-6
- Comptox DTXSID
- 90178000 · DTXSID90178000
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H318
- Precautionary statements
- 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
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 5 reports by companies from 1 notifications to the ECHA C&L Inventory.
Safety data
- ridadr
- 3261
- hs_code
- 2915601990
- risk_code
- 34-36
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi
- hazard_note
- Irritant
- 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
Applications
UsesUsed as pharmaceutical intermediate.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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