4-(4-Methoxyphenyl)-2-pyrimidinethiol
Basic information
- CAS
175202-77-4- Standard SMILES
COc1ccc(-c2ccnc(=S)[nH]2)cc1- InChIKey
KSXDNCUHISGCTF-UHFFFAOYSA-N- Molecular formula
- C11H10N2OS
- Average molar mass
- 218.28 g/mol
- Monoisotopic mass
- 218.05138412
Names & identifiers
- Preferred name
- 4-(4-Methoxyphenyl)-2-pyrimidinethiol
- IUPAC
- 6-(4-methoxyphenyl)-1H-pyrimidine-2-thione
- English name
- 4-(4-Methoxyphenyl)pyrimidine-2-thiol
- Molecular formula
- C11H10N2OS
- Molecular weight
- 218.27
Names & synonyms
4-(4-methoxyphenyl)-2-pyrimidinethiolRefChem:514324655-142-14-(4-methoxyphenyl)pyrimidine-2-thiol175202-77-46-(4-methoxyphenyl)-1H-pyrimidine-2-thioneMFCD00085109Maybridge1_0047592(1H)-Pyrimidinethione, 6-(4-methoxyphenyl)-SCHEMBL210310HMS555A07DTXSID20371587
Show more names
AKOS B016359BUTTPARK 17\04-100ART-CHEM-BB B016359SALOR-INT L481483-1EALABOTEST-BB LTBB0007956-(4-Methoxyphenyl)-1,2-dihydropyriMidine-2-thione
F0176-0170KSXDNCUHISGKSXDNCUHISGCTF-UHFFFAOYSA-NNSC836958SBB021437STK305276AKOS000306110AKOS001610895
Database identifiers
- CAS
175202-77-4- PubChem CID
- 2736768
- DTXSID
DTXSID20371587- EC Number
- 655-142-1
- Nikkaji
- J762.535I
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 65.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 304
Physicochemical properties
- Melting point
- 202 °C · 202 °C
- Boiling point
- 368 · 368.0±52.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 6.86 · 6.86±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 271 · P271-P261
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- HS Code
- 2933599590 · 2933599590
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]
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)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933599590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P271-P261
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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