2-Anilino-3-methyl-6-diethylaminofluoran

HCID 122402

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Basic information

CAS: 29512-49-0
Standard SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIKey: WQFYAGVHZYFXDO-UHFFFAOYSA-N
Molecular formula: C31H28N2O3
Average molar mass: 476.6 g/mol
Monoisotopic mass: 476.20999276

Names & identifiers

Preferred name: 2-Anilino-3-methyl-6-diethylaminofluoran
IUPAC: 2'-anilino-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
English name: 7-Anilino-3-diethylamino-6-methyl fluoran
Molecular formula: C31H28N2O3
Molecular weight: 476.57

Names & synonyms

29512-49-0tricetylamineSpiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-(diethylamino)-3'-methyl-2'-(phenylamino)-2-Anilino-3-methyl-6-diethylaminofluoran7-Anilino-3-diethylamino-6-methylfluoran8C4BY0JL9AEINECS 249-676-0ARMEEN-316DTXSID0029347Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 6'-(diethylamino)-3'-methyl-2'-(phenylamino)-2'-Anilino-6'-(diethylamino)-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one2'-Anilino-6'-(diethylamino)-3'-methylspiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one

Show more names

ODB-1WinCon-1N102CK-34Melanin-1One Dye BlackOne Dye Black 1 (ODB-1)Heat(Pressure) Sensitive Black TF-BL12-benzyl-6-amino-3-diethylamino fluoran

RefChem:465237DTXCID5093477-Anilino-3-diethylamino-6-methyl fluoranOne Dye Black 16'-(Diethylamino)-3'-methyl-2'-(phenylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one2'-anilino-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-oneMFCD006035232'-Anilino-6'-(diethylamino)-3'-methylfluoran

Database identifiers

CAS: 29512-49-0
PubChem CID: 122402
DTXSID: DTXSID0029347
UNII: 8C4BY0JL9A
EC Number: 249-676-0
Nikkaji: J87.347K

Properties

Computed structural properties

XLogP: 6.9
Topological polar surface area: 50.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 36
Formal charge: 0
Complexity: 780

Experimental & physicochemical properties

Physical DescriptionDry Powder

Physicochemical properties

Melting point: 195 · 195-197 °C
Boiling point: 673.9 · 673.9±55.0 °C(Predicted)
Density: 1.3 · 1.30±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 4.94 · 4.94±0.20(Predicted)
Appearance: Off-white to light yellow Solid
CAS DataBase Reference: 29512 · 29512-49-0(CAS DataBase Reference)
FDA UNII: 8 C4BY0JL9A · 8C4BY0JL9A
EPA Substance Registry System: 7 · 7-Anilino-3-diethylamino-6-methylfluoran (29512-49-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 93% (107 of 115) of all reports.

Not Classified

Aggregated GHS information provided per 115 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-(diethylamino)-3'-methyl-2'-(phenylamino)-

Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-(diethylamino)-3'-methyl-2'-(phenylamino)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-(diethylamino)-3'-methyl-2'-(phenylamino)- 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)

Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-(diethylamino)-3'-methyl-2'-(phenylamino)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesNot Classified

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

U.S. Production2023: <50,000 lb

Industry UsesDye

General Manufacturing Information · 2 items

Paper Manufacturing

Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-(diethylamino)-3'-methyl-2'-(phenylamino)-: ACTIVE

Applications

Uses7-Anilino-3-diethylamino-6-methyl fluoran is used as a colorant in the production of heat-sensitive (pressure-sensitive) paper in the papermaking industry.