Basic information
- Standard SMILES
Clc1cc(Cl)ncn1- InChIKey
XJPZKYIHCLDXST-UHFFFAOYSA-N- Molecular formula
- C4H2Cl2N2
- Average molar mass
- 148.98 g/mol
- Monoisotopic mass
- 147.95950342
Names & identifiers
- Preferred name
- 4,6-Dichloropyrimidine
- IUPAC
- 4,6-dichloropyrimidine
- English name
- 4,6-Dichloropyrimidine
- Molecular formula
- C4H2Cl2N2
- Molecular weight
- 148.98
Names & synonyms
4,6-Dichloropyrimidine1193-21-1AI3-26563EINECS 214-770-2NSC 37530DTXSID10152403EC 214-770-2RefChem:508041DTXCID5074894214-770-2Pyrimidine, 4,6-dichloro-4,6-dichloro-pyrimidine
Show more names
4,6-Dichoropyrimidine4,6-DichLIFLAB-BB F2124-00774,6-Dichloropyrimidi4,6-Dichloropyridine4,6-Dichlorpyrimidin
MFCD00006109NSC-375304,6-dichloro pyrimidinedichloropyrmidinedichloropyrimidineNSC375304,6-dichloropyrimdine4,6-dichloropyrimidin
Database identifiers
- CAS
1193-21-1- PubChem CID
- 70943
- DTXSID
DTXSID10152403- ChEMBL
CHEMBL1992013- UNII
- TTE9SA8H44
- EC Number
- 214-770-2
- Nikkaji
- J865F
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
- 70.4
Experimental & physicochemical properties
SpringerMaterials PropertiesSchoenflies notation
Physicochemical properties
- Melting point
- 65 · 65-67 °C (lit.)
- Boiling point
- 176 °C · 176 °C (lit.)
- Density
- 1.6445 · 1.6445 (rough estimate)
- vapor pressure
- 30 · 30-390Pa at 20-50℃
- refractive index
- 1.63 · 1.6300 (estimate)
- Flash point
- 176 °C · 176°C
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- 95 % · 95% ethanol: soluble50mg/mL, clear to very slightly hazy, colorless to yellow
- form
- Crystals
- pka
- -4.2 · -4.20±0.17(Predicted)
- color
- Yellow-green
- BRN
- 111195 · 111195
- InChI
- 1S/C4H2Cl2N2/c5-3-1-4(6)8-2-7-3/h1-2H
- InChIKey
- XJPZKYIHCLDXST-UHFFFAOYSA-N
- SMILES
- Clc1cc(Cl)ncn1
- LogP
- 1.45 at · 1.45 at 25℃ and pH7.2
- Surface tension
- 65.72 mN/m · 65.72mN/m at 1g/L and 20℃
- CAS DataBase Reference
- 1193 · 1193-21-1(CAS DataBase Reference)
- FDA UNII
- 9 SA8H44 · TTE9SA8H44
- NIST Chemistry Reference
- 4 · Pyrimidine, 4,6-dichloro-(1193-21-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C
- Risk Statements
- 34 · 34-20/21/22-36/37
- Safety Statements
- 26 · 26-36/37/39-45-27
- RIDADR
- 3263 · UN 3263 8/PG 2
- WGK Germany
- 3 · 3
- F
- 19 · 19
- Hazard Note
- Corrosive
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29335990 · 29335990
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin Corr. 1B
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H302+H312+H332 (52%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 125 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 02-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10082
Hazard Classes and CategoriesAcute Tox. 4 (61.6%)
Safety data
- F
- 19
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3263 8/PG 2
- hs_code
- 29335990
- risk_code
- 34-20/21/22-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45-27
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H314
- REACH Registrations
- Active
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Applications
Uses4,6-Dichloropyrimidine (cas# 1193-21-1) is a compound useful in organic synthesis.
Uses4,6-Dichloropyrimidine was used in the synthesis of N-substituted azacalix[4]pyrimidines. It was used as starting reagent for the synthesis of disubstituted pyrimidines by tandem amination and Suzuki-Miyaura cross-coupling. It was also used in a biarylpyrimidine synthesis involving biaryl cross-coupling.
General DescriptionCyclic voltammograms of 4,6-dichloropyrimidine shows three cathodic waves, arising from sequential cleavage of carbon-chlorine bonds as well as the reduction of pyrimidine.
Upstream & downstream products
Upstream raw materials
Downstream products
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