3-Nitrodibenzofuran
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Basic information
- CAS
5410-97-9- Standard SMILES
O=[N+]([O-])c1ccc2c(c1)oc1ccccc12- InChIKey
UVFAHDAUVZRVCC-UHFFFAOYSA-N- Molecular formula
- C12H7NO3
- Average molar mass
- 213.19 g/mol
- Monoisotopic mass
- 213.04259308
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3-Nitrodibenzofuran
- IUPAC
- 3-nitrodibenzofuran
- English name
- 3-Nitrodibenzofuran
- Molecular formula
- C12H7NO3
- Molecular weight
- 213.19
Names & synonyms
3-Nitrodibenzofuran5410-97-9DTXSID00202446RefChem:95032DTXCID00124937659-730-93-Nitrodibenzo[b,d]furanDibenzofuran, 3-nitro-MFCD00092337NSC 108623-Nitro-dibenzofuranCCRIS 3983
Show more names
3-nitro-dibenzofura3-Nitrobenzofuran in toluene3-Nitrodibenzofuran @100 μg/mL in Toluene11-nitro-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaene
BRN 01844363-Nitrodibenzo[b,d]furan #5-17-02-00239 (Beilstein Handbook Reference)MLS000523723SCHEMBL483262CHEMBL1402914HMS2378O19ALBB-030425
Database identifiers
- CAS
5410-97-9- PubChem CID
- 72897
- DTXSID
DTXSID00202446- ChEMBL
CHEMBL1402914- EC Number
- 659-730-9
- Nikkaji
- J129.132G
Properties
Computed structural propertiesFilling in
- XLogP
- 3.9
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 288
Physicochemical properties
- Melting point
- 181.5 °C · 181.5°C
- Boiling point
- 353.17 °C · 353.17°C (rough estimate)
- Density
- 1.2911 · 1.2911 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Appearance
- Light yellow to yellow Solid
- Henry's Law Constant
- 2.6 · 2.6×101 mol/(m3Pa) at 25℃, Parnis et al. (2015)
- CAS DataBase Reference
- 5410 · 5410-97-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 3 · Dibenzofuran, 3-nitro-(5410-97-9)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 319 · H319-H301
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P310-P321-P330-P405-P501
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
Danger
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (97.5%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H319-H301
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
15 records
Compound notes
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