4-Cyano-2-fluorobenzenepropanoic acid
Basic information
- CAS
669002-89-5- Standard SMILES
N#Cc1ccc(CCC(=O)O)c(F)c1- InChIKey
UYFHEDUDZUHCBI-UHFFFAOYSA-N- Molecular formula
- C10H8FNO2
- Average molar mass
- 193.17 g/mol
- Monoisotopic mass
- 193.05390666
Names & identifiers
- Preferred name
- 4-Cyano-2-fluorobenzenepropanoic acid
- IUPAC
- 3-(4-cyano-2-fluorophenyl)propanoic acid
- English name
- Benzenepropanoic acid, 4-cyano-2-fluoro-
- Molecular formula
- C10H8FNO2
- Molecular weight
- 193.17
Names & synonyms
3-(4-cyano-2-fluorophenyl)propanoic acid669002-89-5DTXSID2012865264-Cyano-2-fluorobenzenepropanoic acidRefChem:522187DTXCID601717193960-507-6starbld0034911SCHEMBL6223413UYFHEDUDZUHCBI-UHFFFAOYSA-NUBB002894-Cyano-2-fluorophenylpropanoic acid
Show more names
Benzenepropanoic acid, 4-cyano-2-fluoro-
MFCD20658859SY3151323-(4-cyano-2-fluoro-phenyl)-propionic acidEN300-1722520Z1262556755
Database identifiers
- CAS
669002-89-5- PubChem CID
- 69710796
- DTXSID
DTXSID201286526- EC Number
- 960-507-6
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 258
Physicochemical properties
- Boiling point
- 354.8 · 354.8±32.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 4.5 · 4.50±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.
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, P317, 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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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