Basic information
- Standard SMILES
Fc1cnc(Cl)nc1Cl- InChIKey
WHPFEQUEHBULBW-UHFFFAOYSA-N- Molecular formula
- C4HCl2FN2
- Average molar mass
- 166.97 g/mol
- Monoisotopic mass
- 165.95008161
Names & identifiers
- Preferred name
- 2,4-Dichloro-5-fluoropyrimidine
- IUPAC
- 2,4-dichloro-5-fluoropyrimidine
- English name
- 2,4-Dichloro-5-fluoropyrimidine
- Molecular formula
- C4HCl2FN2
- Molecular weight
- 166.97
Names & synonyms
Show more names
Database identifiers
- CAS
2927-71-1- PubChem CID
- 250705
- DTXSID
DTXSID00290702- UNII
- BLQ52TC9PW
- EC Number
- 625-810-7
- Nikkaji
- J526.210K
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 103
Physicochemical properties
- Melting point
- 37 · 37-41 °C (lit.)
- Boiling point
- 80 °C · 80 °C / 16mmHg
- Density
- 1.605 · 1.605±0.06 g/cm3(Predicted)
- Flash point
- 223 °F · 223 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- soluble in Chloroform, Methanol
- pka
- -3.96 · -3.96±0.29(Predicted)
- form
- Powder or Crystalline Powder or Low Melting Solid
- color
- White to pale brown
- Sensitive
- Moisture Sensitive
- InChI
- InChI=1S/C4HCl2FN2/c5-3-2(7)1-8-4(6)9-3/h1H
- InChIKey
- WHPFEQUEHBULBW-UHFFFAOYSA-N
- SMILES
- C1(Cl)=NC=C(F)C(Cl)=N1
- CAS DataBase Reference
- 2927 · 2927-71-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H314
- Precautionary statements
- 260 · P260-P270-P280-P301+P312-P303+P361+P353-P305+P351+P338
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- Xi,C
- Risk Statements
- 36 · 36/37/38-34-22
- Safety Statements
- 26 · 26-36-37/39-45-36/37/39
- RIDADR
- 3261 · 3261
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HazardClass
- 8 · 8
- PackingGroup
- Ⅲ
- HS Code
- 29335990 · 29335990
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Corr. 1BSkin Sens. 1A
- REACH Registrations
- Active
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (85.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 55 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- 3261
- hs_code
- 29335990
- risk_code
- 36/37/38-34-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,C
- hazard_note
- Irritant
- safety_code
- 26-36-37/39-45-36/37/39
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- Ⅲ
- Hazard statements
- H302-H314
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Corr. 1BSkin Sens. 1A
- Precautionary statements
- P260-P270-P280-P301+P312-P303+P361+P353-P305+P351+P338
Chemistry & industry
Applications
Uses2,4-Dichloro-5-fluoropyrimidine is used in the synthesis of two glucuronic derivatives of 5-fluorouracil as neoplasm inhibitors. It is used in the synthesis of two glucuronic derivatives of 5-fluorouracil as neoplasm inhibitors.
Uses2,4-Dichloro-5-fluoropyrimidine can be used as a starting material to synthesize: 5-fluoropyrimidine-2-carboxamides and 5-fluoropyrimidine-4-carboxamides as potential kinase inhibitors. A series of 2,4-diamino-5-fluoropyrimidine derivatives as potential protein kinase Cθ inhibitors. 2,4-Bisanilinopyrimidine derivatives as potential aurora kinases inhibitors. 5-fluoro-N,N-bis(4-methoxyphenyl)-2,4-pyrimidinediamine by reacting with p-methoxy aniline in the presence of DIPEA. 2-chloro-5-fluoro-4-(4-fluorophenyl)pyrimidine by Suzuki coupling reaction in the presence of (4-fluorophenyl)boronic acid triphenylphosphine, and palladium(II) acetate catalyst. 5-fluoro-2-(piperidin-4-yloxy)pyrimidin-4-amine, a scaffold, which is used in the preparation of potent deoxycytidine kinase inhibitors.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Related reactions
Linked notes
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