Basic information
- CAS
174514-08-0- Standard SMILES
Cn1nc(-c2cc(C(=O)O)c(Cl)cc2F)c(Br)c1C(F)(F)F- InChIKey
YNMHKERYELPEEF-UHFFFAOYSA-N- Molecular formula
- C12H6BrClF4N2O2
- Average molar mass
- 401.54 g/mol
Names & identifiers
- Preferred name
- 5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid
- IUPAC
- 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid
- English name
- 5-[4-Bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic Acid
- Molecular formula
- C12H6BrClF4N2O2
- Molecular weight
- 401.54
Names & synonyms
174514-08-05-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid4-BROMO-3-(5'-CARBOXY-4'-CHLORO-2'-FLUOROPHENYL)-1-METHYL-5-TRIFLUOROMETHYL-PYRAZOL5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid5-(4-bromo-1-methyl-5-(trifluoromethyl)-1h-pyrazol-3-yl)-2-chloro-4-fluorobenzoic acidstarbld0007267QLK6TGQ5PUOMNSCHEMBL3689455DB03272PD007131NS00070271
Show more names
Q270941974-bromo-3-(5'-carboxy-4'-chloro-2'-fluoro-phenyl)-1-methyl-5-trifluoromethyl-pyrazolBenzoic acid, 5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluoro-5-(4-Bromanyl-1-methyl-5-(trifluoromethyl)pyrazol-3-yl)-2-chloranyl-4-fluoranyl-benzoic acid
Database identifiers
- CAS
174514-08-0- PubChem CID
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 442
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 172 · 172-173°C
- Boiling point
- 441.3 · 441.3±45.0 °C(Predicted)
- Density
- 1.85 · 1.85±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 2.36 · 2.36±0.25(Predicted)
- color
- Off-White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses5-[4-Bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic Acid is an intermediate in the synthesis of Fluazolate (F407500), the active ingredient in the preparation of agrochemicals and drugs in amorphous form.
Suppliers3 total
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
青州达丰进出口有限公司16773308882 · [email protected]
Related reactions
10 records
Compound notes
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