2,5-Diamino-3-nitrobenzeneethanole
Basic information
- CAS
10435-35-5- Standard SMILES
ClC(Cl)(Cl)C(c1ccc(OCCN2CCOCC2)cc1)c1ccc(OCCN2CCOCC2)cc1- InChIKey
JDPDDSGLDHCUIE-UHFFFAOYSA-N- Molecular formula
- C26H33Cl3N2O4
- Average molar mass
- 543.9 g/mol
- Monoisotopic mass
- 542.150591
Names & identifiers
- Preferred name
- 2,5-Diamino-3-nitrobenzeneethanole
- IUPAC
- 4-[2-[4-[2,2,2-trichloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]ethyl]phenoxy]ethyl]morpholine
- English name
- Benzeneethanole, 2,5-diamino-3-nitro-
- Molecular formula
- C26H33Cl3N2O4
- Molecular weight
- 543.91
Names & synonyms
10435-35-52,5-Diamino-3-nitrobenzeneethanoleBenzeneethanole, 2,5-diamino-3-nitro-DTXSID609089324,4'-[(2,2,2-Trichloroethane-1,1-diyl)bis(4,1-phenyleneoxyethane-2,1-diyl)]bis(morpholine)4,4'-{(2,2,2-Trichloroethane-1,1-diyl)bis[(4,1-phenylene)oxyethane-2,1-diyl]}bis(morpholinato)Morpholine, 4,4'-[(2,2,2-trichloroethylidene)bis(p-phenyleneoxyethylene)]di- (7CI,8CI)
Database identifiers
- CAS
10435-35-5- PubChem CID
- 202500
- DTXSID
DTXSID60908932
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 540
Physicochemical properties
- Melting point
- 91 · 91-93 °C
- Boiling point
- 334.29 °C · 334.29°C (rough estimate)
- Density
- 1.3145 · 1.3145 (rough estimate)
- refractive index
- 1.74 · 1.7400 (estimate)
- pka
- 6.71 · 6.71±0.10(Predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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