Basic information
- CAS
29338-47-4- Standard SMILES
O=[N+]([O-])c1cccc(C#Cc2ccccc2)c1- InChIKey
WIDIJEWZZQPARQ-UHFFFAOYSA-N- Molecular formula
- C14H9NO2
- Average molar mass
- 223.23 g/mol
- Monoisotopic mass
- 223.06332853
Names & identifiers
- Preferred name
- Stk331085
- IUPAC
- 1-nitro-3-(2-phenylethynyl)benzene
- English name
- 1-nitro-3-(phenylethynyl)benzene
- Molecular formula
- C14H9NO2
- Molecular weight
- 223.23
Names & synonyms
29338-47-4STK331085DTXSID30355419RefChem:382183DTXCID603064791-nitro-3-(phenylethynyl)benzene1-nitro-3-(2-phenylethynyl)benzeneBenzene, 1-nitro-3-(2-phenylethynyl)-MFCD004452813-nitro-diphenylacetylene3-phenylethynylnitrobenzenephenyl-3-nitrophenylacetylene
Show more names
SCHEMBL9124019WIDIJEWZZQPARQ-UHFFFAOYSA-NAKOS000583354NCGC00343141-01AS-63264CS-0333328AB01332954-02
Database identifiers
- CAS
29338-47-4- PubChem CID
- 800027
- DTXSID
DTXSID30355419- Nikkaji
- J654.870I
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 327
Physicochemical properties
- Melting point
- 68 · 68-70 °C
- Boiling point
- 375.8 · 375.8±25.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
Chemistry & industry
Suppliers3 total
上海君悦生物科技有限公司021-51370612 · [email protected]
北京建强伟业科技有限公司（FUSION弗珍试剂品牌）0531-88924771 15614660963 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
Related reactions
2 records
Compound notes
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