3,4-Diaminotoluene CAS#: 496-72-0; ChemWhat Code: 29553
Identification
| Product Name | 3,4-Diaminotoluene |
| IUPAC Name | pyridin-3-amine |
| Molecular Structure |  |
| CAS Registry Number | 496-72-0 |
| EINECS Number | 207-826-2 |
| MDL Number | MFCD00007728 |
| Beilstein Registry Number | 507965 |
| Synonyms | 4-methyl-1,2-diaminobenzene, 3,4-diaminotoluene;CAS Number: 496-72-0;CAS No.: 496-72-0 |
| Molecular Formula | CH3C6H3(NH2)2 |
| Molecular Weight | 122.17 |
| InChI | InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3 |
| InChI Key | DGRGLKZMKWPMOH-UHFFFAOYSA-N |
| Canonical SMILES | Cc1ccc(c(c1)N)N |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN111018860 | Pyrrolotriazine compound and application thereof (by machine translation) | 2020 |
| JP2019/26576 | Synthesis of imidazoles (by machine translation) | 2019 |
| CN107954939 | A under microwave radiation N, N – dimethyl amino thio chloride derivatives catalytic synthesis of benzimidazole derivatives (by machine translation) | 2018 |
| CN105693632 | A process for the preparation of substituted quinoxaline derivatives (by machine translation) | 2016 |
Physical Data
| Appearance | Off white to light pink solid powder |
| Flash Point | 155-156°C/18mm |
| Refractive index | 1.5103 (estimate) |
| Melting Point, °C | Solvent (Melting Point) |
| 87 – 89 | |
| 75 | ethyl acetate, petroleum ether |
| 86.5 – 88 | petroleum ether |
| 89 – 90 | petroleum ether |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 265 | |
| 92 | 1 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) |
| Chemical shifts, Spectrum | 1H | chloroform-d1 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 |
| Chemical shifts | 1H | water-d2 |
| Chemical shifts | 13C | CDCl3 |
| NMR |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Intensity of IR bands, Bands, Spectrum | potassium bromide |
| Bands | neat (no solvent, solid phase) |
| IR |
| Description (Mass Spectrometry) |
| gas chromatography mass spectrometry (GCMS), electron impact (EI), spectrum |
| electrospray ionisation (ESI), spectrum |
| spectrum |
| spectrum, chemical ionization (CI) |
| negative ion spectroscopy |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) |
| Spectrum | methanol |
| Spectrum | ethanol |
| Spectrum | dichloromethane |
| Spectrum | acetonitrile |
| UV/VIS |
Route of Synthesis (ROS)
| Conditions | Yield |
| With diphenylsilane; C33H36BO6(3-)Eu(3+)H2O*2C3H7NO In acetonitrile at 120℃; under 7500.75 Torr; for 24h; Autoclave; | 98% |
| With tris(2-diphenylphosphinoethyl)phosphine; hydrogen; cobalt(II) fuoride; cesium fluoride In ethanol at 140℃; under 45004.5 Torr; for 24h; Glovebox; Autoclave; | 93% |
| With dimethylamine borane In water at 100℃; under 18751.9 Torr; for 24h; Heating; Green chemistry; | 90% |
| With tris(pentafluorophenyl)borate; phenylsilane In tetrahydrofuran at 120℃; under 7500.75 Torr; for 24h; Autoclave; | 85% |
| With Triethoxysilane; 3-butyl-1-methylimidazolium acetate In N,N-dimethyl-formamide at 60℃; under 3750.38 Torr; for 24h; | 93 %Spectr. |
Safety and Hazards
| Pictogram(s) |     |
| Signal | Danger |
| GHS Hazard Statements | H301 (77.39%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (22.61%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (96.93%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (19.54%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (73.95%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (93.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (80.84%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (15.71%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H341 (46.74%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H350 (74.33%): May cause cancer [Danger Carcinogenicity] H361 (44.44%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H373 (44.44%): Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H411 (73.95%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P201, P202, P260, P261, P264, P270, P271, P272, P273, P280, P281, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P308+P313, P312, P314, P321, P322, P330, P332+P313, P333+P313, P337+P313, P362, P363, P391, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Class 9; Packaging Group: III; UN Number: 3077 |
| Under the room temperature and away from light | |
| HS Code | 292151 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 122.17 |
| logP | 0.825 |
| HBA | 2 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 52.04 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Bioactivity |
| In vitro: Efficacy |
| Quantitative Results |
| Parameter | Value (quant) |
| activity(change in absorbance) | 0 |
| activity | 0 |
| Quantitative Results | ||
| 1 of 2 | Effect | Developmental |
| Assay Description | Target : Lytechinus variagatus, sea urchin embryos Bioassay : nuv – near-ultraviolet light embryos from Carolina Biological Supply, Burlington, NC; unfertilized eggs placed in solut. of test comp. and held 1 h in dark, another part eggs and test comp. irradiated with nuv 1 h; sperm added; embryos effect (in dark and nuv) assayed visually | |
| Results | effect in dark: no toxicity (1 μg/ml), arrest at blastula (10 μg/ml); in light: arrest postgastrula (1 μg/ml), fertilization only (10 μg/ml) | |
| 2 of 2 | Effect | Toxic : Acute |
| Biological material | Daphnia magna | |
| Assay Description | Effect : mortality Bioassay : 20 animals exposed to test comp. in dark, than to near ultraviolet light (nuv) (emission max 354 nm); dead animals removed and counted | |
| Results | no effect in dark; more than 50 percent toxicity in light |
| Toxicity/Safety Pharmacology |
| Quantitative Results |
| 1 of 2 | Biological material | Salmonella enterica serovar Typhimurium |
| Assay Description | Induction of mutations in Salmonella typhimurium strain TA100; log100(revertants/nmol in TA100 strain)= -2.1 | |
| 2 of 2 | Biological material | Salmonella enterica serovar Typhimurium |
| Assay Description | Induction of mutations in Salmonella typhimurium strain TA98; log98(revertants/nmol in TA98 strain)= -1.42 |
| Use Pattern |
| Oxidizing dye for hair dyeing agent |
| hair coloring composition |
| oxidative dye precursor |
| Preparation of insecticidal microcapsule with modified walls |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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