9-Nitrophenanthrene
Basic information
- CAS
954-46-1- Standard SMILES
O=[N+]([O-])c1cc2ccccc2c2ccccc12- InChIKey
QTTCNQHPKFAYEZ-UHFFFAOYSA-N- Molecular formula
- C14H9NO2
- Average molar mass
- 223.23 g/mol
- Monoisotopic mass
- 223.06332853
Overview
RN given refers to parent cpd;
Names & identifiers
- Preferred name
- 9-Nitrophenanthrene
- IUPAC
- 9-nitrophenanthrene
- English name
- 9-NITROPHENANTHRENE
- Molecular formula
- C14H9NO2
- Molecular weight
- 223.23
Names & synonyms
9-Nitrophenanthrene954-46-1Phenanthrene, 9-nitro-DTXSID30241823836BX38BU5RefChem:108038DTXCID60164314CCRIS 33719-NitrophenanthrenBRN 2213524MFCD00092278CHEMBL165527
Show more names
9-Nitrophenanthrene in isooctaneN-(9,10-dioxo-2-anthracenyl)formamide9-Nitrophenanthrene @100 μg/mL in Toluene9-Nitrophenanthrene 10 μg/mL in Cyclohexane
SCHEMBL86229479-Nitrophenanthrene 10 microg/mL in Cyclohexane5-Nitro-1,10-phenathroline9-nitro-phenanthren9-Nitro-phenanthreneAKOS024437875AC-7581SY490505
Database identifiers
- CAS
954-46-1- PubChem CID
- 70382
- DTXSID
DTXSID30241823- ChEMBL
CHEMBL165527- UNII
- 836BX38BU5
- Nikkaji
- J364.308E
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Melting point
- 116 · 116-117 °C
- Boiling point
- 413.3 · 413.3±14.0 °C(Predicted)
- Density
- 1.316 · 1.316±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- Appearance
- Light yellow to yellow Solid
- Henry's Law Constant
- 3.2 · 3.2×101 mol/(m3Pa) at 25℃, Parnis et al. (2015)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 836 BX38BU5 · 836BX38BU5
Chemistry & industry
Upstream & downstream products
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Compound notes
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