Basic information
- CAS
3934-20-1- Standard SMILES
Clc1ccnc(Cl)n1- InChIKey
BTTNYQZNBZNDOR-UHFFFAOYSA-N- Molecular formula
- C4H2Cl2N2
- Average molar mass
- 148.98 g/mol
- Monoisotopic mass
- 147.95950342
Overview
structure in first source
Names & identifiers
- Preferred name
- 2,4-Dichloropyrimidine
- IUPAC
- 2,4-dichloropyrimidine
- English name
- 2,4-Dichloropyrimidine
- Molecular formula
- C4H2Cl2N2
- Molecular weight
- 148.98
Names & synonyms
2,4-Dichloropyrimidine3934-20-12,6-DichloropyrimidineDTXSID9049293YV96122OCDNSC-20212NSC-37531NSC-49119DTXCID4029149RefChem:445486223-508-6Pyrimidine, 2,4-dichloro-
Show more names
2,4-dichloropyrimidine hydrochloride2,4DCPYNSC 37531NSC 49119AKOS 910582,4-Dichloropyrimidi4-DichloropyriMidine
2,4-dichlorpyrimidin2,4-Dichloro-pyrimidineMFCD00006061Pazopanib Impurity 72-CHLOROPYRIMIDIN-4-YL CHLORIDEPyrimidine,4-dichloro-2,4-dichloro pyrimidineNSC 20212
Database identifiers
- CAS
3934-20-1- PubChem CID
- 77531
- DTXSID
DTXSID9049293- ChEMBL
CHEMBL3188699- UNII
- YV96122OCD
- EC Number
- 223-508-6
- Nikkaji
- J189I
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 78.4
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP1.16
Physicochemical properties
- Melting point
- 57 · 57-61 °C (lit.)
- Boiling point
- 101 °C/23 · 101 °C/23 mmHg (lit.)
- Density
- 1.6445 · 1.6445 (rough estimate)
- refractive index
- 1.63 · 1.6300 (estimate)
- Flash point
- 101 °C/23mm · 101°C/23mm
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Powder, Crystals and/or Chunks
- pka
- -2.84 · -2.84±0.20(Predicted)
- color
- White to yellow to beige or grayish
- Water Solubility
- Soluble in water (partly), methanol, chloroform, and ethyl acetate.
- Sensitive
- Moisture Sensitive
- BRN
- 110911 · 110911
- InChI
- 1S/C4H2Cl2N2/c5-3-1-2-7-4(6)8-3/h1-2H
- InChIKey
- BTTNYQZNBZNDOR-UHFFFAOYSA-N
- SMILES
- Clc1ccnc(Cl)n1
- CAS DataBase Reference
- 3934 · 3934-20-1(CAS DataBase Reference)
- FDA UNII
- 96122 OCD · YV96122OCD
- NIST Chemistry Reference
- 2 · Pyrimidine, 2,4-dichloro-(3934-20-1)
- EPA Substance Registry System
- 2 · Pyrimidine, 2,4-dichloro- (3934-20-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-28A
- RIDADR
- 1759 · 1759
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29335990 · 29335990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (93.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 93 reports by companies from 22 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 25-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/20650
Hazard Classes and CategoriesSkin Irrit. 2 (93.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 1759
- hs_code
- 29335990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-28A
- hazard_class
- 8
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPyrimidine, 2,4-dichloro-: INACTIVE
Applications
Uses2,4-Dichloropyrimidine was used in the synthesis of medicinally important 4-aryl-5-pyrimidinylimidazoles.
General Description2,4-Dichloropyrimidine is a human skin sensitizer. It undergoes effective one-pot, regioselective double Suzuki coupling reaction to yield diarylated pyrimidines.
Preparation methods
PreparationObtained by chlorination of uracil. Add uracil, phosphorus trichloride, and xylene amine into the reaction pot, heat to 130 ℃, reflux for about 45min, slightly cool, put in crushed ice, that is, the precipitation of purple solid, filtered while hot and not dissolved, washed with ice water, vacuum drying, a kind of purple crude, decolorized with petroleum ether (boiling range of 60-90 ℃), recrystallized, obtained 2,4-dichloropyrimidine.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
877 records
Compound notes
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