Basic information
- CAS
959582-69-5- Standard SMILES
Cc1nn(-c2cccc(Br)c2)c(C)c1C(=O)O- InChIKey
GKWQVACDLZXGEF-UHFFFAOYSA-N- Molecular formula
- C12H11BrN2O2
- Average molar mass
- 295.13 g/mol
- Monoisotopic mass
- 294.00038969
Names & identifiers
- Preferred name
- 1-(3-Bromophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
- IUPAC
- 1-(3-bromophenyl)-3,5-dimethylpyrazole-4-carboxylic acid
- English name
- 1-(3-BROMOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
- Molecular formula
- C12H11BrN2O2
- Molecular weight
- 295.13
Names & synonyms
1-(3-Bromophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid959582-69-51-(3-bromophenyl)-3,5-dimethylpyrazole-4-carboxylic acidMFCD062009711-(3-Bromo-phenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acidSCHEMBL2197832GKWQVACDLZXGEF-UHFFFAOYSA-N1-(3-bromophenyl)-3,5-dimethyl-pyrazole-4-carboxylic AcidDTXSID901186323AKOS005070563DB-110881CS-0335836
Show more names
1H-Pyrazole-4-carboxylic acid, 1-(3-bromophenyl)-3,5-dimethyl-
4Y-0811F3167921-(3-Bromophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylicacid
Database identifiers
- CAS
959582-69-5- PubChem CID
- 2763997
- DTXSID
DTXSID901186323
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 300
Physicochemical properties
- Melting point
- 219 · 219
- Boiling point
- 438 · 438.0±45.0 °C(Predicted)
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- pka
- 3.03 · 3.03±0.32(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- HazardClass
- IRRITANT
- HS Code
- 2933199090 · 2933199090
Safety & regulation
Safety data
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers2 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
Related reactions
4 records
Compound notes
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