Basic information
- CAS
677761-98-7- Standard SMILES
O=C(O)c1ccc(=O)n(C(F)F)c1- InChIKey
AZMITOFROYTOFN-UHFFFAOYSA-N- Molecular formula
- C7H5F2NO3
- Average molar mass
- 189.12 g/mol
Names & identifiers
- Preferred name
- 1-(Difluoromethyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
- IUPAC
- 1-(difluoromethyl)-6-oxopyridine-3-carboxylic acid
- English name
- 1-(difluoromethyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
- Molecular formula
- C7H5F2NO3
- Molecular weight
- 189.12
Names & synonyms
1-(Difluoromethyl)-6-oxo-1,6-dihydropyridine-3-carboxylic Acid677761-98-7RefChem:427685109-311-71-(difluoromethyl)-6-oxopyridine-3-carboxylic acidMFCD18791594SCHEMBL1852937SY518025DS-020526CS-04548431-(difluoromethyl)-6-oxo-pyridine-3-carboxylic acid1-Difluoromethyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid
Show more names
3-Pyridinecarboxylic acid, 1-(difluoromethyl)-1,6-dihydro-6-oxo-
Database identifiers
- CAS
677761-98-7- PubChem CID
- 21885875
- EC Number
- 109-311-7
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 309
Physicochemical properties
- Boiling point
- 321.5 · 321.5±42.0 °C(Predicted)
- Density
- 1.565 · 1.565±0.06 g/cm3(Predicted)
- pka
- 3.48 · 3.48±0.50(Predicted)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Suppliers2 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
Related reactions
7 records
Compound notes
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