Basic information
- CAS
110284-79-2- Standard SMILES
COc1cc(OC)nc(Sc2ccccc2C(=O)O)n1- InChIKey
DFQPVZIMUBRHGM-UHFFFAOYSA-N- Molecular formula
- C13H12N2O4S
- Average molar mass
- 292.31 g/mol
- Monoisotopic mass
- 292.05177804
Names & identifiers
- Preferred name
- 2-[(4,6-Dimethoxypyrimidin-2-yl)thio]benzoic acid
- IUPAC
- 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
- English name
- 2-[(4,6-Dimethoxypyrimidin-2-yl)thio]benzoic acid
- Molecular formula
- C13H12N2O4S
- Molecular weight
- 292.31
Names & synonyms
2-[(4,6-Dimethoxypyrimidin-2-yl)thio]benzoic acid2-((4,6-Dimethoxypyrimidin-2-yl)thio)benzoic acidRefChem:448393813-981-2110284-79-22-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acidMFCD002030742-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]benzoic acidPeakdale1_000079SCHEMBL3875143HMS518D13DTXSID90371211
Show more names
2-[(4,6-dimethoxy-2-pyrimidinyl)thio]benzoic acidBenzoic acid, 2-[(4,6-dimethoxy-2-pyrimidinyl)thio]-2-[(4,6-Dimethoxypyrimidin-2-yl)thio]benzoic acid 95+%
DFQPVZIMUBRHGM-UHFFFAOYSA-NAKOS015852217SB57919DB-040914CS-0364089(4,6-dimethoxypyrimidine-2-ylthio)benzoic acidF023712SR-01000384840
Database identifiers
- CAS
110284-79-2- PubChem CID
- 2736221
- DTXSID
DTXSID90371211- EC Number
- 813-981-2
- Nikkaji
- J579.363G
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 319
Physicochemical properties
- Melting point
- 129 · 129-130
- Boiling point
- 530.7 · 530.7±60.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 3.06 · 3.06±0.36(Predicted)
- CAS DataBase Reference
- 110284 · 110284-79-2(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- 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
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers6 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
JACS-郑州杰克斯化工产品有限公司0371-86259281 13223061139 · [email protected]
Related reactions
3 records
Compound notes
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