tert-Butyl 2-(4-bromo-1H-pyrazol-1-yl)acetate
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Basic information
- CAS
1199773-67-5- Standard SMILES
CC(C)(C)OC(=O)Cn1cc(Br)cn1- InChIKey
YXXOBOFWHNUWGT-UHFFFAOYSA-N- Molecular formula
- C9H13BrN2O2
- Average molar mass
- 261.12 g/mol
- Monoisotopic mass
- 260.01604
Names & identifiers
- Preferred name
- tert-Butyl 2-(4-bromo-1H-pyrazol-1-yl)acetate
- IUPAC
- tert-butyl 2-(4-bromopyrazol-1-yl)acetate
- English name
- tert-butyl 2-(4-broMo-1H-pyrazol-1-yl)acetate
- Molecular formula
- C9H13BrN2O2
- Molecular weight
- 261.12
Names & synonyms
tert-Butyl 2-(4-bromo-1H-pyrazol-1-yl)acetate1199773-67-5tert-butyl 2-(4-bromopyrazol-1-yl)acetateMFCD13193178SCHEMBL13172593DS-19254CS-0149762tert-butyl[4-bromo-1H-pyrazol-1-yl]acetateYXXOBOFWHNUWGT-UHFFFAOYSA-NZXB77367tert-Butyl 4-Bromopyrazole-1-acetateAKOS030524049
Show more names
1H-Pyrazole-1-acetic acid, 4-bromo-, 1,1-dimethylethyl ester
tert-Butyl [4-bromo-1H-pyrazol-1-ylSY289699DB-371815tert-Butyl [4-bromo-1H-pyrazol-1-yl]acetateC71674tert-Butyl2-(4-bromo-1H-pyrazol-1-yl)acetateF516547A1-01126
Database identifiers
- CAS
1199773-67-5- PubChem CID
- 70847699
- EC Number
- 193-803-1
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Boiling point
- 311.7 · 311.7±22.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- -0.43 · -0.43±0.10(Predicted)
- Appearance
- Colorless to off-white Solid-Liquid Mixture
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- 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
- Precautionary statements
- P280-P305+P351+P338
Related reactions
2 records
Compound notes
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