Basic information
- CAS
697-83-6- Standard SMILES
Fc1nc(F)c(Cl)c(F)n1- InChIKey
GOYNRDSJTYLXBU-UHFFFAOYSA-N- Molecular formula
- C4ClF3N2
- Average molar mass
- 168.5 g/mol
- Monoisotopic mass
- 167.97021034
Names & identifiers
- Preferred name
- Pyrimidine, 5-chloro-2,4,6-trifluoro-
- IUPAC
- 5-chloro-2,4,6-trifluoropyrimidine
- English name
- 5-Chloro-2,4,6-trifluoropyrimidine
- Molecular formula
- C4ClF3N2
- Molecular weight
- 168.5
Names & synonyms
5-Chloro-2,4,6-trifluoropyrimidine697-83-6Pyrimidine, 5-chloro-2,4,6-trifluoro-EINECS 211-807-4DTXSID2061018RefChem:177763DTXCID7046548211-807-4MFCD001919332,4,6-trifluoro-5-chloro pyrimidine5-chloro-2,4,6-trifluoro-pyrimidine2,4,6-trifluoro-5-chloropyrimidine
Show more names
AKOS BBS-000062505-Chloro-2,4,6-Trifluoropyrimide5-CHLORO-2,4,6-TRIFLUORO-PYRIMIDIN5-Chloro-2,4,6-trifluoropyrimidine >5-Chloro-2,4,6-trifluoropyrimidine,97%
5-chloro-2,4-6-trifluoropyrimidineC4ClF3N2SCHEMBL83209HA447HVH98SBB088209AKOS005255653AC-10229PS-10207
Database identifiers
- CAS
697-83-6- PubChem CID
- 69679
- DTXSID
DTXSID2061018- UNII
- HA447HVH98
- EC Number
- 211-807-4
- Nikkaji
- J206.020E
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 113
Physicochemical properties
- Boiling point
- 116 °C · 116 °C(lit.)
- Density
- 1.626 g/mL · 1.626 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.439(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C, stored under nitrogen, away from moisture
- pka
- -9.3 · -9.30±0.39(Predicted)
- form
- Liquid
- color
- Clear colorless
- Specific Gravity
- 1.626 · 1.626
- BRN
- 610168 · 610168
- InChI
- 1S/C4ClF3N2/c5-1-2(6)9-4(8)10-3(1)7
- InChIKey
- GOYNRDSJTYLXBU-UHFFFAOYSA-N
- SMILES
- Fc1nc(F)c(Cl)c(F)n1
- CAS DataBase Reference
- 697 · 697-83-6(CAS DataBase Reference)
- EPA Substance Registry System
- 5 · Pyrimidine, 5-chloro-2,4,6-trifluoro- (697-83-6)
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 6 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
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29335990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT, MOISTURE SENSITIVE
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPyrimidine, 5-chloro-2,4,6-trifluoro-: INACTIVE
Applications
Uses5-Chloro-2,4,6-trifluoropyrimidine can be used as a starting material to synthesize: 4-azido-5-chloro-2,6-difluoro-pyrimidine by azidation reaction with sodium azide. 5-chloro triphenoxy pyrimidine by reacting with tetraphenoxysilane in the presence of tetra butyl ammonium fluoride (TBAF). 5-chloro-2,6-difluoropyrimidin-4-amine, and 5-chloro-4,6-difluoropyrimidin-2-amine (9:1 ratio) by reacting with ammonia. 5-Chloro-N,N -diethyl-2,6-dipyrimidin-4-amine, by treating with diethylamine and DIPEA.
Upstream & downstream products
Downstream products
Related reactions
8 records
Compound notes
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