Basic information
- CAS
650-93-1- Standard SMILES
O=C(O)C(F)(F)c1cccc([N+](=O)[O-])c1- InChIKey
JEMOGCSVCAQBMO-UHFFFAOYSA-N- Molecular formula
- C8H5F2NO4
- Average molar mass
- 217.13 g/mol
- Monoisotopic mass
- 217.01866396
Names & identifiers
- Preferred name
- 2,2-Difluoro-2-(3-nitrophenyl)acetic acid
- IUPAC
- 2,2-difluoro-2-(3-nitrophenyl)acetic acid
- English name
- Benzeneacetic acid, α,α-difluoro-3-nitro-
- Molecular formula
- C8H5F2NO4
- Molecular weight
- 217.13
Names & synonyms
650-93-12,2-DIFLUORO-2-(3-NITROPHENYL)ACETIC ACIDstarbld0029481|A,|A-Difluoro-3-nitrobenzeneacetic acid22-difluoro-2-(3-nitrophenyl)acetic acid2?2-difluoro-2-(3-nitrophenyl)acetic acidE80378EN300-1587511Benzeneacetic acid, α,α-difluoro-3-nitro-
Database identifiers
- CAS
650-93-1- PubChem CID
- 53416129
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 276
Physicochemical properties
- Boiling point
- 332.6 · 332.6±37.0 °C(Predicted)
- Density
- 1.545 · 1.545±0.06 g/cm3(Predicted)
- pka
- 0.85 · 0.85±0.10(Predicted)
- 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
Usesα,α-Difluoro-3-nitrobenzeneacetic Acid is a reagent in the preparation of difluoromethylated arene analogs which are useful building blocks for organic synthesis processes.
Suppliers3 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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