2-(2,4-Dihydroxyphenyl)-4,6-bis(2,4-dimethylphenyl)-1,3,5-triazine

HCID 74276

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Basic information

CAS: 1668-53-7
Standard SMILES: Cc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(O)cc3O)n2)c(C)c1
InChIKey: FROCQMFXPIROOK-UHFFFAOYSA-N
Molecular formula: C25H23N3O2
Average molar mass: 397.5 g/mol
Monoisotopic mass: 397.17902698

Names & identifiers

Preferred name: 2-(2,4-Dihydroxyphenyl)-4,6-bis(2,4-dimethylphenyl)-1,3,5-triazine
IUPAC: 4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol
English name: 3-Benzenediol, 4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-1
Molecular formula: C25H23N3O2
Molecular weight: 397.47

Names & synonyms

2-(2,4-dihydroxyphenyl)-4,6-bis(2,4-dimethylPhenyl)-1,3,5-triazine1,3-Benzenediol, 4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-1,3-Benzenediol, 4-(4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl)-RefChem:451992622-570-51668-53-74-(4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl)benzene-1,3-diol4-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-1,3-Benzenediol4-[4,6-Bis(2,4-dimethylphenyl)-5H-s-triazin-2-ylidene]-3-hydroxy-cyclohexa-2,5-dien-1-one4-[4,6-BIS(2,4-DIMETHYLPHENYL)-1,3,5-TRIAZIN-2-YL]BENZENE-1,3-DIOLMFCD162511253-Benzenediol, 4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-1

Show more names

UV-107UV-1168Doxepin for system suitability CRS3-Benzenediol, 4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-...4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-benzenediol3-benzenediol,4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]

DBDTSCHEMBL39158DTXSID6061866SCHEMBL15271297SCHEMBL29350280AKOS015901678AS-74306SY055341

Database identifiers

CAS: 1668-53-7
PubChem CID: 74276
DTXSID: DTXSID6061866
EC Number: 622-570-5
Nikkaji: J1.605.349J

Properties

Computed structural properties

XLogP: 5.7
Topological polar surface area: 79.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 30
Formal charge: 0
Complexity: 527

Experimental & physicochemical properties

Physical DescriptionDry Powder

Physicochemical properties

Melting point: 203 to · 203.0 to 207.0 °C
Boiling point: 659.1 · 659.1±65.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Dimethylformamide
form: powder to crystal
pka: 8.58 · 8.58±0.40(Predicted)
color: White to Light yellow to Light orange
InChI: InChI=1S/C25H23N3O2/c1-14-5-8-19(16(3)11-14)23-26-24(20-9-6-15(2)12-17(20)4)28-25(27-23)21-10-7-18(29)13-22(21)30/h5-13,29-30H,1-4H3
InChIKey: FROCQMFXPIROOK-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(C2=NC(C3=CC=C(C)C=C3C)=NC(C3=CC=C(C)C=C3C)=N2)C(O)=C1
EPA Substance Registry System: 1 · 1,3-Benzenediol, 4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]- (1668-53-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
TSCA: TSCA listed
HS Code: 2933.69 · 2933.69.6050

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

1,3-Benzenediol, 4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Benzenediol, 4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

tsca: TSCA listed
hs_code: 2933.69.6050
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P