4-Fluorophenyl 3-nitrobenzoate
Basic information
- CAS
85965-96-4- Standard SMILES
O=C(Oc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1- InChIKey
HKXXHQPKPAFNGG-UHFFFAOYSA-N- Molecular formula
- C13H8FNO4
- Average molar mass
- 261.2 g/mol
- Monoisotopic mass
- 261.0437359
Names & identifiers
- Preferred name
- 4-Fluorophenyl 3-nitrobenzoate
- IUPAC
- (4-fluorophenyl) 3-nitrobenzoate
- English name
- 4-Fluorophenyl 3-nitrobenzoate
- Molecular formula
- C13H8FNO4
- Molecular weight
- 261.21
Names & synonyms
4-fluorophenyl 3-nitrobenzoate85965-96-4RefChem:523453665-074-4Oprea1_376935AKOS001582814EU-0000075SR-01000388772SR-01000388772-1Phenol, 4-fluoro-, 1-(3-nitrobenzoate)
Database identifiers
- CAS
85965-96-4- PubChem CID
- 3965400
- EC Number
- 665-074-4
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 336
Physicochemical properties
- Boiling point
- 393.7 · 393.7±27.0 °C(Predicted)
- Density
- 1.382 · 1.382±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS05,GHS09
- Signal word
- Danger
- Hazard statements
- 315 · H315-H318-H335-H400
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P273-P391-P501
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P391, P403+P233, P405, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05,GHS09
- Hazard statements
- H315-H318-H335-H400
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P273-P391-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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