| Identification | More | [Name]
4-(1H-PYRAZOL-1-YL)BENZOIC ACID | [CAS]
16209-00-0 | [Synonyms]
4-(1H-PYRAZOL-1-YL)BENZOIC ACID
4-PYRAZOL-1-YL-BENZOIC ACID
AKOS BBS-00002744
BUTTPARK 98\50-41
CHEMBRDG-BB 4400951
OTAVA-BB BB7018780038
RARECHEM AL BE 1319
benzoic acid, 4-(1H-pyrazol-1-yl)- | [Molecular Formula]
C10H8N2O2 | [MDL Number]
MFCD02682056 | [Molecular Weight]
188.18 | [MOL File]
16209-00-0.mol |
| Chemical Properties | Back Directory | [Melting point ]
269 °C | [Boiling point ]
360.4±25.0 °C(Predicted) | [density ]
1.28±0.1 g/cm3(Predicted) | [storage temp. ]
Sealed in dry,Room Temperature | [form ]
powder to crystal | [pka]
4.01±0.10(Predicted) | [color ]
White to Light yellow to Light orange | [InChI]
InChI=1S/C10H8N2O2/c13-10(14)8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7H,(H,13,14) | [InChIKey]
XOEKYPIBVOGCDG-UHFFFAOYSA-N | [SMILES]
C(O)(=O)C1=CC=C(N2C=CC=N2)C=C1 | [CAS DataBase Reference]
16209-00-0(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing . | [WGK Germany ]
3 | [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
2916399090 |
| Hazard Information | Back Directory | [Synthesis]
To a 250 mL round bottom flask was added 4-(1H-pyrazol-1-yl)benzonitrile (2 g, 11.82 mmol), ethanol (40 mL), water (40 mL) and sodium hydroxide (705 mg, 17.63 mmol). The reaction mixture was stirred at 105 °C for 16 h and subsequently concentrated under reduced pressure. The residue was diluted with distilled water (30 mL) and extracted with ethyl acetate (50 mL). The pH of the aqueous phase was adjusted to 5 with 6.0 M hydrochloric acid.The precipitated solid was collected by filtration, washed with distilled water (10 mL) and dried in an oven to afford 4-(1H-pyrazol-1-yl)benzoic acid as a light yellow solid (1 g, 45% yield).LCMS (ESI): m/z 189 [M + H]+. | [References]
[1] Patent: US2016/185785, 2016, A1. Location in patent: Paragraph 2106; 2108
[2] Patent: US2016/185786, 2016, A1. Location in patent: Paragraph 0630 |
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