Basic information
- CAS
107718-34-3- Standard SMILES
Cc1cc(C)nc(Sc2ccc(O)cc2)n1- InChIKey
FBCAKJCKGFHPEQ-UHFFFAOYSA-N- Molecular formula
- C12H12N2OS
- Average molar mass
- 232.3 g/mol
- Monoisotopic mass
- 232.06703418
Names & identifiers
- Preferred name
- 4-[(4,6-Dimethylpyrimidin-2-yl)thio]phenol
- IUPAC
- 4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenol
- English name
- 4-[(4,6-Dimethylpyrimidin-2-yl)thio]phenol
- Molecular formula
- C12H12N2OS
- Molecular weight
- 232.3
Names & synonyms
4-[(4,6-Dimethylpyrimidin-2-yl)thio]phenol4-((4,6-Dimethylpyrimidin-2-yl)thio)phenolRefChem:509256813-970-2107718-34-34-(4,6-dimethylpyrimidin-2-yl)sulfanylphenolMFCD002030574-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]phenolPhenol,4-[(4,6-dimethyl-2-pyrimidinyl)thio]-Peakdale1_000023SCHEMBL5647444HMS518B01
Show more names
4-[(4,6-dimethyl-2-pyrimidinyl)thio]phenolPhenol, 4-[(4,6-dimethyl-2-pyrimidinyl)thio]-4-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]phenol4-[(4,6-Dimethylpyrimidin-2-yl)thio]phenol 95+%
DTXSID60371263FBCAKJCKGFHPEQ-UHFFFAOYSA-NSBB097965AKOS009158379SB579144-(4,6-dimethylpyrimidin-2-ylthio)phenolDB-040781CS-0450344
Database identifiers
- CAS
107718-34-3- PubChem CID
- 2736307
- DTXSID
DTXSID60371263- EC Number
- 813-970-2
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 71.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 209
Physicochemical properties
- Melting point
- 192 · 192-193
- Boiling point
- 458 · 458.0±47.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 8.85 · 8.85±0.26(Predicted)
- CAS DataBase Reference
- 107718 · 107718-34-3(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302-H361-H372-H351
- Precautionary statements
- 501 · P501-P260-P270-P202-P201-P264-P280-P308+P313-P301+P312+P330-P405
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22-36
- Safety Statements
- 26 · 26
- 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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+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 CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2933599590
- risk_code
- 22-36
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26
- Hazard statements
- H302-H361-H372-H351
- Precautionary statements
- P501-P260-P270-P202-P201-P264-P280-P308+P313-P301+P312+P330-P405
Chemistry & industry
Suppliers3 total
Clearsynth Labs Limited+91-22-26355700 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
3 records
Compound notes
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