Basic information
- CAS
159685-77-5- Standard SMILES
N#CC1=C(N)Oc2ccc3ccccc3c2C1c1ccc(F)cc1- InChIKey
XMHJQMYYHQSSEN-UHFFFAOYSA-N- Molecular formula
- C20H13FN2O
- Average molar mass
- 316.3 g/mol
- Monoisotopic mass
- 316.1011912
Names & identifiers
- Preferred name
- 3-amino-1-(4-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
- IUPAC
- 3-amino-1-(4-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
- English name
- 3-amino-1-(4-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
- Molecular formula
- C20H13FN2O
- Molecular weight
- 316.33
Names & synonyms
3-amino-1-(4-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile159685-77-5CHEMBL5567362SCHEMBL14478815STK042385AKOS000487679AKOS016348697CCG-108450ST027883AF-399/32967044SR-01000456642SR-01000456642-1
Show more names
1H-Naphtho[2,1-b]pyran-2-carbonitrile, 3-amino-1-(4-fluorophenyl)-
3-AMINO-1-(4-FLUORO-PHENYL)-1H-BENZO(F)CHROMENE-2-CARBONITRILE
Database identifiers
- CAS
159685-77-5- PubChem CID
- 3980644
- ChEMBL
CHEMBL5567362- EC Number
- 167-962-2
- Nikkaji
- J2.818.126D
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 557
Physicochemical properties
- Melting point
- 231 · 231-232 °C(Solv: N,N-dimethylformamide (68-12-2); water (7732-18-5))
- Boiling point
- 531.7 · 531.7±50.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 2.9 · 2.90±0.40(Predicted)
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
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, 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 CategoriesAquatic Acute 1 (100%)
Chemistry & industry
Suppliers4 total
ARONIS[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SPECS[email protected]
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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