Basic information
- CAS
842140-51-6- Standard SMILES
N#CCC(=O)c1cc(F)cc(F)c1- InChIKey
YNNWBLSXFFMWQX-UHFFFAOYSA-N- Molecular formula
- C9H5F2NO
- Average molar mass
- 181.14 g/mol
- Monoisotopic mass
- 181.03392011
Names & identifiers
- Preferred name
- 3-(3,5-Difluorophenyl)-3-oxopropanenitrile
- IUPAC
- 3-(3,5-difluorophenyl)-3-oxopropanenitrile
- English name
- 3,5-DIFLUOROBENZOYLACETONITRILE
- Molecular formula
- C9H5F2NO
- Molecular weight
- 181.14
Names & synonyms
842140-51-63-(3,5-difluorophenyl)-3-oxopropanenitrileDTXSID30374241RefChem:274038DTXCID70325272840-920-73,5-DifluorobenzoylacetonitrileMFCD022607843,5-difluoro-b-oxo-benzenepropanenitrile3-(3,5-difluoro-phenyl)-3-oxo-propionitrileSCHEMBL19898643,5-difluorobenzoyl-acetonitrile
Show more names
BUTTPARK 81\09-13Benzenepropanenitrile, 3,5-difluoro-β-oxo-
YNNWBLSXFFMWQX-UHFFFAOYSA-NSBB089755AKOS000170787PS-8535SY1851483,5-difluoro-beta-oxo-benzenepropanenitrileCS-01087573-(3,5-difluorophenyl)-3-oxo-propanenitrile
Database identifiers
- CAS
842140-51-6- PubChem CID
- 2758255
- DTXSID
DTXSID30374241- EC Number
- 840-920-7
- Nikkaji
- J3.117.213F
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Melting point
- 102 · 102-105°C
- Boiling point
- 303.7 · 303.7±32.0 °C(Predicted)
- Density
- 1.3 · 1.300±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 6.6 · 6.60±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 · P280-P304+P340-P305+P351+P338
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- HS Code
- 2926907090 · 2926907090
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]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
Safety data
- hs_code
- 2926907090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P280-P304+P340-P305+P351+P338
Chemistry & industry
Applications
Uses3,5-Difluorobenzoylacetonitrile is used in preparation of novel thienopyrimidones as TRPA1 inhibitors.
Upstream & downstream products
Upstream raw materials
Suppliers25 total
北京炎礼生物科技有限公司18600731423 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
Young Lively PharminBlock Co.,Ltd18600731423 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
Related reactions
4 records
Compound notes
Loading…