Basic information
- Standard SMILES
O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1- InChIKey
BDLNCFCZHNKBGI-UHFFFAOYSA-N- Molecular formula
- C12H8N2O4
- Average molar mass
- 244.2 g/mol
- Monoisotopic mass
- 244.04840674
Overview
structure
Names & identifiers
- Preferred name
- 4,4'-Dinitro-1,1'-biphenyl
- IUPAC
- 1-nitro-4-(4-nitrophenyl)benzene
- English name
- 4,4'-DINITROBIPHENYL
- Molecular formula
- C12H8N2O4
- Molecular weight
- 244.2
Names & synonyms
Show more names
Database identifiers
- CAS
1528-74-1- PubChem CID
- 15216
- DTXSID
DTXSID4061757- ChEMBL
CHEMBL73297- UNII
- 6X8N704C9U
- EC Number
- 216-210-2
- Nikkaji
- J7.752F
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 275
Experimental & physicochemical properties
Other Experimental Properties
UV: 2-287 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York) /Biphenyl, 2,4'-dinitro/
UV: 2-287 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York) /Biphenyl, 3,3'-dinitro/
UV: 2-287 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York) /Biphenyl, 3,4'dinitro/
Physicochemical properties
- Melting point
- 242 °C · 242°C
- Boiling point
- 387.12 °C · 387.12°C (rough estimate)
- Density
- 1.3468 · 1.3468 (rough estimate)
- refractive index
- 1.636 · 1.6360 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- color
- White to Orange to Green
- CAS DataBase Reference
- 1528 · 1528-74-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 X8N704C9U · 6X8N704C9U
- EPA Substance Registry System
- 1 · 1,1'-Biphenyl, 4,4'-dinitro- (1528-74-1)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 22 · 22-36/37/39
- RTECS
- 4000000 · DV4000000
- TSCA
- TSCA listed
- HS Code
- 2904.2 · 2904.20.4500
- Hazardous Substances Data
- 1528 · 1528-74-1(Hazardous Substances Data)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Toxicology
Safety data
- tsca
- TSCA listed
- rtecs
- DV4000000
- hs_code
- 2904.20.4500
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-36/37/39
- Hazard statements
- H302+H312+H332-H315-H319
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
- Hazardous Substances Data
- 1528-74-1(Hazardous Substances Data)
Chemistry & industry
Pharmacology
Metabolism/Metabolites
FOLLOWING THE ORAL OR IP ADMIN OF 4,4'-DINITROBIPHENYL TO GUINEA PIGS, 4,4'-DIACETYLBENZIDINE (4,4'-DIACETYLAMINOBIPHENYL) WAS EXCRETED IN THE URINE. THE METABOLISM OF 4,4'-DINITROBIPHENYL IN THE RAT WAS CONSIDERABLY SLOWER THAN IN THE GUINEA PIG. 3-CHLORO-4-AMINO-4'-NITROBIPHENYL & 3-CHLORO-4-ACETAMIDO-4'-NITROBIPHENYL WERE FOUND IN THE URINE OF RATS BUT NOT OF GUINEA PIGS. APPARENTLY, IN THE RAT HALOGENATION OCCURS IN A METABOLIC PATHWAY FOR THE METABOLITES OF 4,4'-DINITROBIPHENYL, 4-AMINO-4'-NITROBIPHENYL & 4-ACETAMIDO-4'-NITROBIPHENYL.
Uses & manufacturing
Applications
Usessteroid hormone precursor
Upstream & downstream products
Upstream raw materials
Suppliers41 total
Related reactions
Linked notes
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