Basic information
- Standard SMILES
O=Cc1c(Cl)ncnc1Cl- InChIKey
XQSJHQXYQAUDFC-UHFFFAOYSA-N- Molecular formula
- C5H2Cl2N2O
- Average molar mass
- 176.99 g/mol
- Monoisotopic mass
- 175.95441804
Names & identifiers
- Preferred name
- 4,6-Dichloro-5-pyrimidinecarbaldehyde
- IUPAC
- 4,6-dichloropyrimidine-5-carbaldehyde
- English name
- 4,6-Dichloropyrimidine-5-carbaldehyde
- Molecular formula
- C5H2Cl2N2O
- Molecular weight
- 176.99
Names & synonyms
4,6-dichloro-5-pyrimidinecarbaldehydeRefChem:508017625-883-55305-40-84,6-Dichloropyrimidine-5-carbaldehyde4,6-dichloropyrimidine-5-carboxaldehyde4,6-Dichloro-5-pyrimidinecarboxaldehydeMFCD022577014,6-Dichloro-pyrimidine-5-carbaldehyde4,6-DICHLORO-5-FORMYLPYRIMIDINE5-pyrimidinecarboxaldehyde, 4,6-dichloro-5-pyr
Show more names
ASISCHEM C51985TIMTEC-BB SBB0056066-DichloropyriMidine-5-carboxaldehyde4,6-Dichloro-5-pyrimidine formaldehyde5-PyriMidinecarbaldehyde, 4,6-dichloro-4,6-DICHLORO-5-PYRIMIDINE CARBOXALDEHYDE
SCHEMBL275155SCHEMBL28865029DTXSID30356108XQSJHQXYQAUDFC-UHFFFAOYSA-NCS-D1502SBB0056064,6-dichloropyrimidin-5-carbaldehydeAKOS002391480
Database identifiers
- CAS
5305-40-8- PubChem CID
- 819691
- DTXSID
DTXSID30356108- EC Number
- 625-883-5
- Nikkaji
- J403.433C
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 42.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 123
Physicochemical properties
- Melting point
- 66 · 66-71 °C
- Boiling point
- 92 · 92-93 °C(Press: 0.05 Torr)
- Density
- 1.588 · 1.588±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- -5.9 · -5.90±0.26(Predicted)
- form
- 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 · 5305-40-8(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H317-H319
- Precautionary statements
- 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-43-36/38-22
- Safety Statements
- 26 · 26-36-36/37
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29335990 · 29335990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (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 information
Hazard Classes and CategoriesAcute Tox. 4 (97.2%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 29335990
- risk_code
- 36/37/38-43-36/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-36/37
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H317-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4,6-Dichloropyrimidine-5-carboxaldehyde is used as a substrate in the synthesis of N-terminal surrogate in amino acid and peptide analogues.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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