Basic information
- CAS
405-43-6- Standard SMILES
O=C(O)c1ccc(OC(F)(F)C(F)Cl)cc1- InChIKey
UBPJCHITDRIJEB-UHFFFAOYSA-N- Molecular formula
- C9H6ClF3O3
- Average molar mass
- 254.59 g/mol
- Monoisotopic mass
- 253.9957562
Names & identifiers
- Preferred name
- 4-(2-Chloro-1,1,2-trifluoroethoxy)-benzoic acid
- IUPAC
- 4-(2-chloro-1,1,2-trifluoroethoxy)benzoic acid
- English name
- 4-(2-Chloro-1,1,2-trifluoroethoxy)-benzoic acid
- Molecular formula
- C9H6ClF3O3
- Molecular weight
- 254.59
Names & synonyms
4-(2-CHLORO-1,1,2-TRIFLUOROETHOXY)-BENZOIC ACIDRefChem:512302654-892-74-(2-chloro-1,1,2-trifluoroethoxy)benzoic acid405-43-6NSC166296DTXSID50304565AKOS024332580NSC-1662964-(1,1,2-trifluoro-2-chloroethoxy)benzoic acidBenzoic acid, 4-(2-chloro-1,1,2-trifluoroethoxy)-
Database identifiers
- CAS
405-43-6- PubChem CID
- 296288
- DTXSID
DTXSID50304565- EC Number
- 654-892-7
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 254
Physicochemical properties
- Melting point
- 167 · 167-168 °C(Solv: benzene (71-43-2))
- Boiling point
- 305.8 · 305.8±42.0 °C(Predicted)
- Density
- 1.492 · 1.492±0.06 g/cm3(Predicted)
- pka
- 3.92 · 3.92±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…