Basic information
- CAS
610-81-1- Standard SMILES
Nc1ccc(O)cc1[N+](=O)[O-]- InChIKey
IQXUIDYRTHQTET-UHFFFAOYSA-N- Molecular formula
- C6H6N2O3
- Average molar mass
- 154.12 g/mol
- Monoisotopic mass
- 154.03784205
Names & identifiers
- Preferred name
- 4-Amino-3-Nitrophenol
- IUPAC
- 4-amino-3-nitrophenol
- English name
- 4-Amino-3-nitrophenol
- Molecular formula
- C6H6N2O3
- Molecular weight
- 154.12
Names & synonyms
4-Amino-3-nitrophenol610-81-1Phenol, 4-amino-3-nitro-3-Nitro-4-aminophenol2-Nitro-4-hydroxyaniline2-amino-5-hydroxynitrobenzeneNSC-400380R5WY41Q95ZIQXUIDYRTHQTET-UHFFFAOYSA-EINECS 210-236-8NSC 400380DTXSID50209864
Show more names
NSC 40038JAROCOL 4A3NP4 mino-3-nitrophenol4-amino-3-nitro-pheno3-NITRO-4-AMINOPHONOL4-Hydroxy-2-nitroaniL
4-AMINO-3-NITROPHENOL [INCI]RefChem:517850DTXCID00132355210-236-8InChI=1/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H24-Hydroxy-2-nitroaniline4-amino-3-nitro-phenolMFCD00066310
Database identifiers
- CAS
610-81-1- PubChem CID
- 3758882
- DTXSID
DTXSID50209864- UNII
- R5WY41Q95Z
- EC Number
- 210-236-8
- Nikkaji
- J96.210D
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 92.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 156
Experimental & physicochemical properties
Cosmetics
Cosmetic ingredients (4-Amino-3-Nitrophenol) -> CIR (Cosmetic Ingredient Review)
Hair dyeing
Physicochemical properties
- Melting point
- 150 · 150-154 °C(lit.)
- Boiling point
- 322.46 °C · 322.46°C (rough estimate)
- Density
- 1.3617 · 1.3617 (estimate)
- refractive index
- 1.689 · 1.6890 (rough estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Crystalline Powder
- pka
- 9.21 · 9.21±0.10(Predicted)
- color
- deep violet
- Water Solubility
- soluble
- BRN
- 2210196 · 2210196
- Stability
- Hygroscopic
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (61.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 109 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Regulatory Information
Chemical: Phenol, 4-amino-3-nitro-
Status: Active Update: 14-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22864
Phenol, 4-amino-3-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Phenol, 4-amino-3-nitro-: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 4 (61.5%)
Acute toxicity - category 4
Toxicology
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
Chemistry & industry
Uses & manufacturing
UsesCIR ingredient: 4-Amino-3-Nitrophenol
Use ClassificationCosmetics -> Hair dyeing
Applications
Uses4-Amino-3-nitrophenol was used in the synthesis of benzimidazole based Factor Xa (trypsin-like serine protease) inhibitors and 4-(4-amino-3-nitrophenoxy)phthalonitrile. It was also employed as matrix during visible matrix-assisted laser desorption/ionization mass spectrometry.
Uses4-Amino-3-nitrophenol is an aminonitrophenol isomer used in hair dyes, potent human skin sensitizers and other cosmetic products with very low levels of mutagenic activity.
Upstream & downstream products
Upstream raw materials
Related reactions
173 records
Compound notes
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