CAS 5750-76-5 2,4,5-Trichloropyrimidine (HCID 237259)

Names & identifiers

Preferred name: 2,4,5-Trichloropyrimidine
IUPAC: 2,4,5-trichloropyrimidine
English name: 2,4,5-Trichloropyrimidine
Molecular formula: C4HCl3N2
Molecular weight: 183.42

Names & synonyms

2,4,5-Trichloropyrimidine5750-76-5NSC 40593DTXSID50206116RefChem:442773DTXCID50128607628-281-02,5,6-Trichloropyrimidine2,4,5-Trichloro-pyrimidinetrichloropyrimidineNSC40593MFCD03788200

Show more names

2,4,5-TrichL2,4,5-Trichloropyrim2,4,5-Tricluoroaniline2,4,5-Trichloro-1,3-diazine2,4,5-three chloropyriMidine2,4,5-TrichloropyriMidine 99%2,4,5-Trichloropyrimidine ,98%

Pyrimidine, 2,4,5-trichloro-NSC-40593CML8RAP55R2,4,5 trichloropyrimidineSCHEMBL1553145-chloro-2,4-dichloro-pyrimidineT2512EN300-99395

Database identifiers

CAS: 5750-76-5
PubChem CID: 237259
DTXSID: DTXSID50206116
ChEMBL: CHEMBL1979246
UNII: CML8RAP55R
EC Number: 628-281-0
Nikkaji: J526.226G

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 25.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 99

Physicochemical properties

Boiling point: 84 °C · 84°C 1mm
Density: 1.6001 g/mL · 1.6001 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.574(lit.)
Flash point: 230 °F · >230 °F
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
form: clear liquid
pka: -4.26 · -4.26±0.29(Predicted)
color: Colorless to Light orange to Yellow
Water Solubility: Not miscible or difficult to mix in water.
BRN: 4449 · 4449
InChI: InChI=1S/C4HCl3N2/c5-2-1-8-4(7)9-3(2)6/h1H
InChIKey: GIKMWFAAEIACRF-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C(Cl)C(Cl)=N1
CAS DataBase Reference: 5750 · 5750-76-5(CAS DataBase Reference)
FDA UNII: 8 RAP55R · CML8RAP55R
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, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 3267 · 3267
WGK Germany: 3 · 3
Hazard Note: Irritant
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
REACH Registrations: Active
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 · 6 items

This chemical does not meet GHS hazard criteria for 3.4% (2 of 58) of reports.

Danger

H314 (10.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (86.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (86.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (84.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 58 reports by companies.；There are 11 notifications provided by 56 of 58 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (10.3%)；Skin Irrit. 2 (86.2%)；Eye Irrit. 2 (86.2%)；STOT SE 3 (84.5%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 3267
hs_code: 29335990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
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)
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

Applications

Uses2,4,5-Trichloropyrimidine is used in the synthesis of potent and selective anaplastic lymphoma kinase (ALK-5) inhibitors, used as an anti-tumor treatment. Also used in the synthesis of EGFR inhibitors.