CAS 4199-88-6 5-Nitro-1,10-phenanthroline (HCID 72790)

Names & identifiers

Preferred name: 5-Nitro-1,10-phenanthroline
IUPAC: 5-nitro-1,10-phenanthroline
English name: 5-Nitro-1,10-phenanthroline
Molecular formula: C12H7N3O2
Molecular weight: 225.2

Names & synonyms

5-Nitro-1,10-phenanthroline4199-88-61,10-Phenanthroline, 5-nitro-DTXSID7063346RefChem:410362DTXCID4040006224-097-6MFCD00004981NSC42635-Nitro-1, 10-diazaphenanthrene5-NPNSC 4263

Show more names

5-Nitro-1TIMTEC-BB SBB0088505-nitro-10-phenanthroline5-Nitro-1,10-phenthroline5-Nitro-1,10-phenathroline5-Nitro-1,10-phenanthroline>

MLS0007365065-Nitro-1,10-diazaphenanthreneAKOS003368622PD15853010.14272/PDDBTWXLNJNICS-UHFFFAOYSA-N.15-nitropyridino[3,2-h]quinolineNitroferroinAMY23551

Database identifiers

CAS: 4199-88-6
PubChem CID: 72790
DTXSID: DTXSID7063346
ChEMBL: CHEMBL101815
ChEBI: CHEBI:201448
EC Number: 224-097-6
Nikkaji: J8.690H

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 71.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 17
Formal charge: 0
Complexity: 305

Experimental & physicochemical properties

Physical DescriptionLight yellow crystalline solid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: 202 · 202-204 °C(lit.)
Boiling point: 366.71 °C · 366.71°C (rough estimate)
Density: 1.2844 · 1.2844 (rough estimate)
refractive index: 1.57 · 1.5700 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Alcohol,Benzene
pka: 1 · pK1:3.232(+1) (25°C)
form: crystalline
color: yellow to orange
biological source: synthetic
Water Solubility: insoluble
BRN: 196245 · 196245
InChI: InChI=1S/C12H7N3O2/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12/h1-7H
InChIKey: PDDBTWXLNJNICS-UHFFFAOYSA-N
SMILES: N1C2C(=C([N+]([O-])=O)C=C3C=2N=CC=C3)C=CC=1
CAS DataBase Reference: 4199 · 4199-88-6(CAS DataBase Reference)
EPA Substance Registry System: 1 · 1,10-Phenanthroline, 5-nitro- (4199-88-6)
UNSPSC Code: 12352202 · 12352202
NACRES: 77 · NA.77
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-40
Safety Statements: 26 · 26-36-24/25-22
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See POLYCYCLIC AROMATIC HYDROCARBONS.

Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)；Eye Irrit. 2 (97.8%)；STOT SE 3 (97.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29339900
risk_code: 36/37/38-40
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36-24/25-22
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,10-Phenanthroline, 5-nitro-: ACTIVE

Applications

Uses5-Nitro-1,10-phenanthroline complexes of iron find wide applications in redox titrations. It is used as a precursor for the synthesis of 5-amino-1,10-phenanthroline, 5-isothiocyanato-1,10-phenanthroline.