N-(2-Hydroxyethyl) 4-Methyl-2-nitroaniline - CAS 100418-33-5
Catalog: |
BB060975 |
Product Name: |
N-(2-Hydroxyethyl) 4-Methyl-2-nitroaniline |
CAS: |
100418-33-5 |
Synonyms: |
2-[(4-Methyl-2-nitrophenyl)amino]ethanol; 4-(2-Hydroxyethylamino)-3-nitrotoluene; 4-[(2-Hydroxyethyl)amino]-3-nitro-1-methylbenzene |
IUPAC Name: | 2-(4-methyl-2-nitroanilino)ethanol |
Description: | N-(2-Hydroxyethyl) 4-Methyl-2-nitroaniline is a useful compound for dyeing keratin material. Used in hair dye composition. |
Molecular Weight: | 196.21 |
Molecular Formula: | C9H12N2O3 |
Canonical SMILES: | CC1=CC(=C(C=C1)NCCO)[N+](=O)[O-] |
InChI: | InChI=1S/C9H12N2O3/c1-7-2-3-8(10-4-5-12)9(6-7)11(13)14/h2-3,6,10,12H,4-5H2,1H3 |
InChI Key: | SCZQUWZLEIYDBD-UHFFFAOYSA-N |
Solubility: | Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly) |
Appearance: | Red to Dark Red Solid |
Storage: | -20°C Freezer, Under inert atmosphere |
References: | Krohn, R., et al. PCT Int. Appl. (2020), WO 2020089365 A1. |
GHS Hazard Statement: | H302: Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P313, P362+P364, and P501 |
Signal Word: | Warning |
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Complexity: | 193 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 196.08479225 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 196.08479225 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 78.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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