HuagongsheHuagongshe Chemistry Print Report · For research reference only
4,6-Dichloro-5-pyrimidinecarbaldehyde
ASISCHEM C51985 · TIMTEC-BB SBB005606 · 4,6-Dichloro-5-formylpyrimidine · 6-DichloropyriMidine-5-carboxaldehyde · 4,6-DICHLORO-5-PYRIMIDINECARBALDEHYDE · 4,6-DICHLORO-PYRIMIDINE-5-CARBALDEHYDE · 4,6-Dichloro-5-pyrimidine formaldehyde · 5-PyriMidinecarbaldehyde, 4,6-dichloro-
Identifiers & Physical Properties
| CAS No. | 5305-40-8 |
|---|---|
| Molecular formula | C5H2Cl2N2O |
| Average molar mass | 176.99 g/mol |
| Monoisotopic mass | 175.95441804 g/mol |
| SMILES | O=Cc1c(Cl)ncnc1Cl |
| InChIKey | XQSJHQXYQAUDFC-UHFFFAOYSA-N |
| PubChem CID | 819691 |
| EC No. | 625-883-5 |
| DTXSID | DTXSID30356108 |
Chemical & Physical Properties
| XLogP | 1.6 |
|---|---|
| Topological polar surface area | 42.9 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 123 |
| Melting point | 66-71 °C |
| Boiling point | 92-93 °C(Press: 0.05 Torr) |
| Density | 1.588±0.06 g/cm3(Predicted) |
| Storage conditions | 2-8°C |
| pKa (acidity coefficient) | -5.90±0.26(Predicted) |
| Physical state | solid |
| Color | Yellow |
| InChI | InChI=1S/C5H2Cl2N2O/c6-4-3(1-10)5(7)9-2-8-4/h1-2H |
| InChIKey | XQSJHQXYQAUDFC-UHFFFAOYSA-N |
| SMILES | C1=NC(Cl)=C(C=O)C(Cl)=N1 |
| CAS DataBase Reference | 5305-40-8(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H317-H319 |
| GHS precautionary statements | P280-P301+P312+P330-P302+P352-P305+P351+P338 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Faceshields, Gloves |
| Hazard symbols | Xi,Xn |
| Risk statements (R) | 36/37/38-43-36/38-22 |
| Safety statements (S) | 26-36-36/37 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANTAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1 |
| Customs code | 29335990 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH302 (97.2%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 71 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.2%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Faceshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29335990 |
| Risk statements (R) | 36/37/38-43-36/38-22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi,Xn |
| Safety statements (S) | 26-36-36/37 |
| Hazard class | IRRITANTAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302-H315-H317-H319 |
| GHS precautionary statements | P280-P301+P312+P330-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
4,6-Dichloropyrimidine-5-carboxaldehyde is used as a substrate in the synthesis of N-terminal surrogate in amino acid and peptide analogues.