2-Anilino-3-methyl-6-(N-ethyl-N-isoamylamino)fluoran
Basic information
- CAS
70516-41-5- Standard SMILES
CCN(CCC(C)C)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21- InChIKey
HUSIBQLZEMMTCQ-UHFFFAOYSA-N- Molecular formula
- C34H34N2O3
- Average molar mass
- 518.6 g/mol
- Monoisotopic mass
- 518.25694295
Names & identifiers
- Preferred name
- 2-Anilino-3-methyl-6-(N-ethyl-N-isoamylamino)fluoran
- IUPAC
- 2'-anilino-6'-[ethyl(3-methylbutyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
- English name
- 2'-anilino-6'-[ethyl(3-methylbutyl)amino]-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one
- Molecular formula
- C34H34N2O3
- Molecular weight
- 518.65
Names & synonyms
70516-41-52'-anilino-6'-[ethyl(3-methylbutyl)amino]-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one6'-(N-Isoamyl-N-ethylamino)-3'-methyl-2'-phenylaminofluoranEINECS 274-641-1Z9ZL7M98QSS-2052-Anilino-3-methyl-6-(N-ethyl-N-isoamylamino)fluoranDTXSID90867922EC 274-641-13-(Ethylisoamylamino)-6-methyl-7-anilinofluoranSpiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 6'-(ethyl(3-methylbutyl)amino)-3'-methyl-2'-(phenylamino)-Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-[ethyl(3-methylbutyl)amino]-3'-methyl-2'-(phenylamino)-
Show more names
WinCon-205S 205 BlackS 205 (dye)Yamada S 205R-401(S-205)TJ-103(S-205)-anilino-6'-[9H]xanthene]-3-one-[ethyl(3-methylbutyl)amino]-3'
2'-Anilino-6'-(ethyl(3-methylbutyl)amino)-3'-methylspiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one6'-(ETHYL(3-METHYLBUTYL)AMINO)-3'-METHYL-2'-(PHENYLAMINO)SPIRO(ISOBENZOFURAN-1(3H),9'-(9H)XANTHEN)-3-ONE6'-[Ethyl(3-methylbutyl)amino]-3'-methyl-2'-(phenylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-oneRefChem:465236DTXCID908160716'-(Ethyl(isopentyl)amino)-3'-methyl-2'-(phenylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-oneMFCD11044531HUN16415
Database identifiers
- CAS
70516-41-5- PubChem CID
- 112209
- DTXSID
DTXSID90867922- UNII
- Z9ZL7M98QS
- EC Number
- 274-641-1
- Nikkaji
- J40.649J
Properties
Computed structural properties
- XLogP
- 8.2
- Topological polar surface area
- 50.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 842
Physicochemical properties
- Melting point
- 166 · 166-168℃
- Boiling point
- 692.2 · 692.2±55.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 5.24 · 5.24±0.20(Predicted)
- Appearance
- White to off-white Solid
- Water Solubility
- 100 μg/L · 100μg/L
- Henry's Law Constant
- 8.4 · 8.4×107 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChIKey
- HUSIBQLZEMMTCQ-UHFFFAOYSA-N
- SMILES
- C12(C3=C(C=C(N(CC)CCC(C)C)C=C3)OC3=C1C=C(NC1=CC=CC=C1)C(C)=C3)C1=C(C=CC=C1)C(=O)O2
- LogP
- 4.2 at · 4.2 at 20℃
- FDA UNII
- 9 ZL7M98QS · Z9ZL7M98QS
- EPA Substance Registry System
- -1 · Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-[ethyl(3-methylbutyl)amino]-3'-methyl-2'-(phenylamino)- (70516-41-5)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (9 of 9) of all reports.
Not Classified
Aggregated GHS information provided per 9 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-[ethyl(3-methylbutyl)amino]-3'-methyl-2'-(phenylamino)-
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-[ethyl(3-methylbutyl)amino]-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'-[ethyl(3-methylbutyl)amino]-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)
REACH registered substance: 2'-anilino-6'-[ethyl(3-methylbutyl)amino]-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one (EC: 274-641-1)
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
U.S. Production2022: 4,408 lb
Consumer UsesDye
Industry UsesDye
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-[ethyl(3-methylbutyl)amino]-3'-methyl-2'-(phenylamino)-: ACTIVE
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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