Basic information
- CAS
26471-56-7- Standard SMILES
Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1- InChIKey
MPBZUKLDHPOCLS-UHFFFAOYSA-N- Molecular formula
- C6H5N3O4
- Average molar mass
- 183.12 g/mol
- Monoisotopic mass
- 183.02800564
Overview
Dinitroaniline appears as a yellow colored needle-like solid. Insoluble in water and denser than water. Toxic by ingestion and inhalation. May irritate skin and eyes. Used to make dyes and ink.
Names & identifiers
- Preferred name
- 3,5-Dinitroaniline
- IUPAC
- 3,5-dinitroaniline
- English name
- 3,5-Dinitroaniline
- Molecular formula
- C6H5N3O4
- Molecular weight
- 183.12
Names & synonyms
3,5-DINITROANILINE618-87-1Aniline, 3,5-dinitro-Benzenamine, 3,5-dinitro-CCRIS 3109NSC 284EINECS 210-567-8BRN 06488110AHR6K1N73NSC-2841-amino-3,5-dinitrobenzeneDTXSID0044151
Show more names
3,5-dinitro-anilinTIMTEC-BB SBB0037283,5-Dinitroaniline>Aniline, 3,5-dinitro-3,5-dinitro-benzenaminLABOTEST-BB LTBB0006293,5-DINITROANILINE 98+%3,5-Dinitroaminobenzene
(3,5-DINITROPHENYL)AMINEAniline, dinitro-RefChem:487069DTXCID8024151Benzenamine, 3,5-dinitro-(9CI)BENZENAMINE, AR, AR-DINITRO-210-567-8DINITROANILINE
Database identifiers
- CAS
26471-56-7、618-87-1- PubChem CID
- 12068
- DTXSID
DTXSID0044151- UNII
- 0AHR6K1N73
- EC Number
- 210-567-8
- Nikkaji
- J60.423B
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 199
Experimental & physicochemical properties
Chemical ClassesReactive agents - 3rd degree
SpringerMaterials PropertiesDensity
LogP1.89
Physical DescriptionDinitroaniline appears as a yellow colored needle-like solid. Insoluble in water and denser than water. Toxic by ingestion and inhalation. May irritate skin and eyes. Used to make dyes and ink.
Physicochemical properties
- Melting point
- 160 · 160-162 °C(lit.)
- Boiling point
- 316.77 °C · 316.77°C (rough estimate)
- Density
- 1.601 · 1.6010
- refractive index
- 1.691 · 1.6910 (estimate)
- storage temp.
- room temp
- Water Solubility
- Practically insoluble in water
- form
- Powder
- pka
- 1 · pK1:0.229(+1) (25°C)
Safety & regulation
GHS classification
GHS Classification
Danger
H301+H311+H331 (71.2%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 146 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
DOT LabelPoison
Fire Hazards
Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
· Combustible material: may burn but does not ignite readily.
Health Hazards
Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
· TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death.
DOT ID and Guide1596 153
Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity AlertsExplosive
Reactivity Profile
An explosion occurred during the diazotization using nitrosylsulfuric acid which resulted to several fatalities. The explosion was blamed on the high concentration of the reactants dinitroaniline hydrochloride and nitrosylsulfuric acid, [MCA Case History 1763(1971)].
Chemistry & industry
Applications
Uses3,5-Dinitroaniline is an dye/stain. Dyes and metabolites.
Upstream & downstream products
Downstream products
Suppliers10 total
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
北京京土恒盛化工科技有限公司00-13911456598 13911456598 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海吉至生化科技有限公司021-4009004166/18616739031 18616739031 · [email protected]
北京迈瑞达科技有限公司010-82387566 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
Related reactions
33 records
Compound notes
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