Basic information
- Standard SMILES
Clc1cc(Cl)nc(Cl)n1- InChIKey
DPVIABCMTHHTGB-UHFFFAOYSA-N- Molecular formula
- C4HCl3N2
- Average molar mass
- 183.42 g/mol
- Monoisotopic mass
- 181.92053107
Names & identifiers
- Preferred name
- 2,4,6-Trichloropyrimidine
- IUPAC
- 2,4,6-trichloropyrimidine
- English name
- 2,4,6-Trichloropyrimidine
- Molecular formula
- C4HCl3N2
- Molecular weight
- 183.42
Names & synonyms
2,4,6-Trichloropyrimidine3764-01-0Pyrimidine, 2,4,6-trichloro-NSC 6494CCRIS 7597DTXSID5049287ESA3TV26APEINECS 223-183-0AI3-26566NSC-6494DTXCID4029143RefChem:82106
Show more names
2,4,6-TRICHLOROPYRIDINETCPYTrichloropyriMidine2,4,6-trichloro-pyrimidinAURORA KA-48342,4,6-TrichloropyriMXamoterol Impurity 36-TrichloropyriMidine
223-183-0DPVIABCMTHHTGB-UHFFFAOYSA-NInChI=1/C4HCl3N2/c5-2-1-3(6)9-4(7)8-2/h1MFCD000060632,4,6-trichloro-pyrimidine2,4,6-trichloro pyrimidine2,4,6-Trichloro-pyrimidine; NSC 6494;NSC6494
Database identifiers
- CAS
3764-01-0- PubChem CID
- 77378
- DTXSID
DTXSID5049287- ChEMBL
CHEMBL3187275- UNII
- ESA3TV26AP
- EC Number
- 223-183-0
- Nikkaji
- J39.127A
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 89.8
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 23 · 23-25 °C (lit.)
- Boiling point
- 210 · 210-215 °C (lit.)
- Density
- 1.595 g/mL · 1.595 g/mL at 20 °C (lit.)
- refractive index
- 20 · n20/D 1.57(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform, Ethyl Acetate
- form
- Liquid After Melting
- pka
- -7.14 · -7.14±0.30(Predicted)
- color
- Clear colorless to yellow
- Water Solubility
- Insoluble in water.
- FreezingPoint
- 21 to · 21.0 to 23.0 ℃
- BRN
- 118284 · 118284
- InChI
- 1S/C4HCl3N2/c5-2-1-3(6)9-4(7)8-2/h1H
- InChIKey
- DPVIABCMTHHTGB-UHFFFAOYSA-N
- SMILES
- Clc1cc(Cl)nc(Cl)n1
- CAS DataBase Reference
- 3764 · 3764-01-0(CAS DataBase Reference)
- FDA UNII
- 3 TV26AP · ESA3TV26AP
- NIST Chemistry Reference
- 2 · Pyrimidine, 2,4,6-trichloro-(3764-01-0)
- EPA Substance Registry System
- 2 · Pyrimidine, 2,4,6-trichloro- (3764-01-0)
- 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
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi,T
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36-24/25-23
- RIDADR
- 1759 · UN1759
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29335990 · 29335990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 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
H300 (16.4%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 61 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 1 (16.4%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN1759
- hs_code
- 29335990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi,T
- safety_code
- 26-36-24/25-23
- hazard_class
- 8
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- 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, 2,4,6-trichloro-: ACTIVE
Applications
UsesFungitoxic substance.
UsesIt is applied In selective Suzuki coupling with arylboronic acids has been reported to give 6-arylpyrimidines.
Upstream & downstream products
Upstream raw materials
Downstream products
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