2-Chloro-4-ethynylpyrimidine
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Basic information
- CAS
37968-69-7- Standard SMILES
C#Cc1ccnc(Cl)n1- InChIKey
VXDNUKMWRNCQLT-UHFFFAOYSA-N- Molecular formula
- C6H3ClN2
- Average molar mass
- 138.55 g/mol
- Monoisotopic mass
- 137.9984758
Names & identifiers
- Preferred name
- 2-Chloro-4-ethynylpyrimidine
- IUPAC
- 2-chloro-4-ethynylpyrimidine
- English name
- Pyrimidine, 2-chloro-4-ethynyl- (9CI)
- Molecular formula
- C6H3ClN2
- Molecular weight
- 138.55
Names & synonyms
2-Chloro-4-ethynylpyrimidine37968-69-7DTXSID80663955RefChem:258740DTXCID20614704878-042-1PYRIMIDINE, 2-CHLORO-4-ETHYNYL- (9CI)MFCD13189793SCHEMBL2021194VXDNUKMWRNCQLT-UHFFFAOYSA-NMBA96869AKOS016006060
Show more names
AB69130AT12429PYRIMIDINE, 2-CHLORO-4-ETHYNYL-DA-06304SY387203CS-0216414EN300-4262416F640387
Database identifiers
- CAS
37968-69-7- PubChem CID
- 45080366
- DTXSID
DTXSID80663955- EC Number
- 878-042-1
- Nikkaji
- J2.825.453I
Properties
Computed structural propertiesFilling in
- XLogP
- 1.4
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 137
Physicochemical properties
- Melting point
- 139 · 139-141 °C
- Boiling point
- 272.1 · 272.1±13.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- -2.67 · -2.67±0.20(Predicted)
- Appearance
- Off-white to light brown Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
2 records
Compound notes
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