Basic information
- CAS
596-03-2- Standard SMILES
O=C1OC2(c3ccccc31)c1ccc(O)c(Br)c1Oc1c2ccc(O)c1Br- InChIKey
ZDTNHRWWURISAA-UHFFFAOYSA-N- Molecular formula
- C20H10Br2O5
- Average molar mass
- 490.1 g/mol
- Monoisotopic mass
- 487.88949762
Names & identifiers
- Preferred name
- D & C Orange No. 5
- IUPAC
- 4',5'-dibromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
- English name
- 4',5'-DIBROMOFLUORESCEIN
- Molecular formula
- C20H10Br2O5
- Molecular weight
- 490.1
Names & synonyms
4',5'-DibromofluoresceinEosinic acidJapan Orange 201D&C Orange No. 54',5'-DibromofluororesceinC.I. 45370:1CCRIS 4900D & C Orange no. 5DAIDAI201EINECS 209-876-0BRN 00571895P3H5X9X4Q
Show more names
DIBROMOFLUORESCEINCI 45370:14,5-DIBROMOFLUORESCEINEOSIN2JCI 45370C.I.45370ACI 45370.1
Japan Orange No. 2014',5'-Dibromo-3',6'-dihydroxyspiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one5-19-06-00462 (Beilstein Handbook Reference)orange 5Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 4',5'-dibromo-3',6'-dihydroxy-Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 4',5'-dibromo-3',6'-dihydroxy-4',5'-DIBROMOFLUORESCEIN [MI]4',5'-Dibromo-3',6'-dihydroxyspiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, disodium salt
Database identifiers
- CAS
596-03-2- PubChem CID
- 11689
- DTXSID
DTXSID7024904- ChEMBL
CHEMBL3561473- UNII
- 5P3H5X9X4Q
- EC Number
- 209-876-0
- Nikkaji
- J69.734F
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 585
Experimental & physicochemical properties
CosmeticsHair dyeing
Food AdditivesDrugs, Cosmetics -> FDA Regulatory Status of Color Additives
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section186.2 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID7024904]
Physicochemical properties
- Melting point
- 270 · 270-273 °C(lit.)
- Boiling point
- 633.7 · 633.7±55.0 °C(Predicted)
- Density
- 1.6743 · 1.6743 (rough estimate)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- refractive index
- 1.501 · 1.5010 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 8.14 · 8.14±0.20(Predicted)
- Colour Index
- 45370 · 45370
- color
- Light yellow to Brown
- Water Solubility
- 153.49 μg/L · 153.49μg/L at 25℃
- λmax
- 450 nm · 450 nm
- ε(extinction coefficient)
- 5000 at · ≥5000 at 445-451nm≥50000 at 227-233nm
- Merck
- 14 · 14,3022
- BRN
- 57189 · 57189
- Major Application
- diagnostic assay manufacturinghematologyhistology
- Cosmetics Ingredients Functions
- HAIR DYEINGCOLORANT
- InChI
- 1S/C20H10Br2O5/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H
- InChIKey
- ZDTNHRWWURISAA-UHFFFAOYSA-N
- SMILES
- Oc1ccc2c(Oc3c(Br)c(O)ccc3C24OC(=O)c5ccccc45)c1Br
- FDA 21 CFR
- 74.1255 · 74.1255; 74.2255; 82.1255
- CAS DataBase Reference
- 596 · 596-03-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1-4
- FDA UNII
- 5 P3H5X9X4Q · 5P3H5X9X4Q
- EPA Substance Registry System
- -1 · Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 4',5'-dibromo-3',6'-dihydroxy- (596-03-2)
- UNSPSC Code
- 12171500 · 12171500
- NACRES
- 47 · NA.47
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 301 · P301+P310
- PPE
- 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- Hazard Codes
- Xi,T
- Risk Statements
- 36 · 36-25-36/37/38
- Safety Statements
- 22 · 22-24/25-45-36-26
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 5200000 · LM5200000
- TSCA
- TSCA listed
- HS Code
- 32129000 · 32129000
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 Oral · Acute Tox. 3 Oral
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 19.6% (36 of 184) of reports.
Danger
H301 (21.2%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 184 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 4',5'-dibromo-3',6'-dihydroxy-
REACH registered substance: 4',5'-dibromo-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one (EC: 209-876-0)
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 4',5'-dibromo-3',6'-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (21.2%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- LM5200000
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 32129000
- risk_code
- 36-25-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi,T
- safety_code
- 22-24/25-45-36-26
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- REACH Registrations
- Inactive
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P301+P310
Chemistry & industry
Uses & manufacturing
Household Products
Information on 4 consumer products that contain Orange 5 in the following categories is provided:
Information on 1 consumer products that contain D & C Orange no. 5 in the following categories is provided:
Use ClassificationCosmetics -> Hair dyeing
General Manufacturing InformationSpiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 4',5'-dibromo-3',6'-dihydroxy-: ACTIVE
Applications
Uses4'',5''-Dibromofluorescein is a stain with an absorption maximum of 450 nm. Dyes and metabolites, Environmental Testing
Preparation methods
PreparationFluorescein (C.I. Acid Yellow 73, C.I. 45350) in the sodium hydroxide solution two bromination, andmade into a free acid form.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers86 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Related reactions
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Compound notes
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