4,4'-Dinitro(1,1'-biphenyl)-2-amine
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Basic information
- CAS
51787-75-8- Standard SMILES
Nc1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1- InChIKey
FRZPYFUNNLIMEC-UHFFFAOYSA-N- Molecular formula
- C12H9N3O4
- Average molar mass
- 259.22 g/mol
- Monoisotopic mass
- 259.05930577
Overview
a phenylamine and nitro compound
Names & identifiers
- Preferred name
- 4,4'-Dinitro(1,1'-biphenyl)-2-amine
- IUPAC
- 5-nitro-2-(4-nitrophenyl)aniline
- English name
- 4,4'-DINITRO-2-BIPHENYLAMINE
- Molecular formula
- C12H9N3O4
- Molecular weight
- 259.22
Names & synonyms
51787-75-84,4'-Dinitro-2-biphenylamine(1,1'-Biphenyl)-2-amine, 4,4'-dinitro-DTXSID60368394,4'-dinitro[1,1'-biphenyl]-2-amine4,4'-Dinitro(1,1'-biphenyl)-2-aminedn-biphenylamineRefChem:506681DTXCID40168394,4'-Dinitro-[1,1'-biphenyl]-2-amine5-nitro-2-(4-nitrophenyl)aniline4,4'-Dinitro-1,1'-biphenyl-2-amine
Show more names
LABOTEST-BB LT000807304,4'-Dinitrobiphenyl-2-amine2-AMino-4,4'-dinitrobiphenyl4,4-dinitrobiphenyl-2-ylamine1’-biphenyl)-2-amine,4,4’-dinitro-(
MFCD000750564,4'-dinitro-2-aminobiphenyl4,4'-Dinitro-(1,1'-biphenyl)-2-amine2-(4-Nitrophenyl)-5-nitroanilineNSC4087004,4 inverted exclamation mark -Dinitro-2-biphenylamine5-nitro-2-(4-nitrophenyl)phenylamineNSC-408700
Database identifiers
- CAS
51787-75-8- PubChem CID
- 93265
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 344
Physicochemical properties
- Melting point
- 208 · 208-210 °C(lit.)
- Boiling point
- 472 · 472.0±30.0 °C(Predicted)
- Density
- 1.434 · 1.434±0.06 g/cm3(Predicted)
- refractive index
- 20 D · n20D 1.68 (Predicted)
- storage temp.
- room temp
- solubility
- Ethanol, Methanol
- form
- Crystals
- pka
- 0.54 · 0.54±0.10(Predicted)
- color
- Red
- Major Application
- diagnostic assay manufacturinghematologyhistology
- InChI
- InChI=1S/C12H9N3O4/c13-12-7-10(15(18)19)5-6-11(12)8-1-3-9(4-2-8)14(16)17/h1-7H,13H2
- InChIKey
- FRZPYFUNNLIMEC-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C([N+]([O-])=O)C=C2)=CC=C([N+]([O-])=O)C=C1N
- CAS DataBase Reference
- 51787 · 51787-75-8
- FDA UNII
- 826 TE7D4EP · 826TE7D4EP
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 39 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- 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
Applications
Uses4,4’-Dinitro-2-biphenylamine (cas# 51787-75-8) is a compound useful in organic synthesis.Dyes and metabolites.
General Description4,4′-Dinitro-2-biphenylamine is a nitrated aromatic amine that is a direct mutagen. In Salmonella typhimurium TA100, 4,4′-dinitro-2-biphenylamine causes base-pair reversion in the histidine locus.
Related reactions
7 records
Compound notes
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