4-Chloro-1-fluoro-2-nitrobenzene
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Basic information
- CAS
345-18-6- Standard SMILES
O=[N+]([O-])c1cc(Cl)ccc1F- InChIKey
DIAWBHLTWNWYGR-UHFFFAOYSA-N- Molecular formula
- C6H3ClFNO2
- Average molar mass
- 175.54 g/mol
- Monoisotopic mass
- 174.9836342
Names & identifiers
- Preferred name
- 4-Chloro-1-fluoro-2-nitrobenzene
- IUPAC
- 4-chloro-1-fluoro-2-nitrobenzene
- English name
- 5-Chloro-2-fluoronitrobenzene
- Molecular formula
- C6H3ClFNO2
- Molecular weight
- 175.54
Names & synonyms
5-chloro-2-fluoronitrobenzene4-Chloro-1-fluoro-2-nitrobenzene2-fluoro-5-chloronitrobenzeneBenzene, 4-chloro-1-fluoro-2-nitro-1-CHLORO-4-FLUORO-3-NITROBENZENEMAM88XP8XPEINECS 206-457-4DTXSID201880561-FLUORO-4-CHLORO-2-NITROBENZENE3-CHLORO-6-FLUORO-1-NITROBENZENE2-FLUORO-5-CHLORO-1-NITROBENZENERefChem:98296
Show more names
5-Chloro-2-fluoronit5-chloro-2-fluoronitrobenzenen4-CHLORO-2-NITRO FLUORO BENZENE1-Nitro-2-fluoro-5-chlorobenzene1-Fluoro-2-nitro-4-chlorobenzene5-Chloro-2-fluoronitrobenzene 97%
DTXCID50110547345-18-64-chloro-1-fluoro-2-nitro-benzeneMFCD00069418SCHEMBL3063755-chloro-2-fluoro nitrobenzeneSCHEMBL17145919CS-W019164
Database identifiers
- CAS
345-18-6- PubChem CID
- 67660
- DTXSID
DTXSID20188056- UNII
- MAM88XP8XP
- EC Number
- 206-457-4
- Nikkaji
- J193.795B
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 161
Physicochemical properties
- Melting point
- 8.3 °C · 8.3 °C
- Boiling point
- 236 °C · 236 °C
- Density
- 1.49 g/ml · 1.49g/ml
- refractive index
- 1.549 · 1.5490-1.5530
- Flash point
- 97 °C · 97 °C
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Light yellow to Yellow to Orange
- Specific Gravity
- 1.48 · 1.48
- CAS DataBase Reference
- 345 · 345-18-6(CAS DataBase Reference)
- FDA UNII
- 88 XP8XP · MAM88XP8XP
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
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
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (33.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P330, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)；Skin Corr. 1B (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (66.7%)
Safety data
- wgk
- 3
- ridadr
- UN 3261 8 / PGII
- hs_code
- 2904990090
- risk_code
- 20/21/22-36/37/38-34
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,C
- hazard_note
- Irritant
Chemistry & industry
Applications
Uses5-Chloro-2-fluoronitrobenzene is an organic synthetic reagent or pharmaceutical intermediate component. It can be used in the synthesis of aniline intermediates of ureidoolefins, and the amino and hydroxyl groups at the 4-position of these aniline intermediates are useful in the further preparation of macrocyclic urea kinase inhibitors.
Upstream & downstream products
Downstream products
Related reactions
38 records
Compound notes
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