Basic information
- CAS
125-31-5- Standard SMILES
Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O- InChIKey
MGUKYHHAGPFJMC-UHFFFAOYSA-N- Molecular formula
- C23H22O5S
- Average molar mass
- 410.5 g/mol
- Monoisotopic mass
- 410.11879497
Names & identifiers
- Preferred name
- Xylenol Blue
- IUPAC
- 4-[3-(4-hydroxy-2,5-dimethylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,5-dimethylphenol
- English name
- P-XYLENOL BLUE
- Molecular formula
- C23H22O5S
- Molecular weight
- 410.48
Names & synonyms
Xylenol Bluep-Xylenol Blue125-31-5p-Xylenolsulfonephthaleinp-Xylenolsulfonphthaleinp-Xylenesulfonephthaleinp-Xylenolsulfophthalein1,4-Dimethyl-5-hydroxybenzenesulfonphthalein1,4-dimethyl-5-hydroxybenzenesulfonephthaleinDTXSID8026303XYLENOL BLUE, P-UNII-BRA8Z80WK7
Show more names
P-cresol bluePARA-XYLENOL BLUEp-Xylenol Blue p.a.XYLENOL BLUE FREE ACIDPARA-XYLENOLBLUE,NASALTXylenol blue, indicator
EINECS 204-736-5BRA8Z80WK7NSC 10471NSC-10471XYLENOL BLUE [MI]Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2,5-dimethyl-, S,S-dioxideDTXCID4063032,5-Xylenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide
Database identifiers
- CAS
125-31-5- PubChem CID
- 67172
- DTXSID
DTXSID8026303- ChEMBL
CHEMBL1613534- UNII
- BRA8Z80WK7
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 92.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 671
Experimental & physicochemical properties
Collision Cross Section198.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8026303]
Physicochemical properties
- Melting point
- 212 °C · 212°C (dec.)
- Boiling point
- 577.2 · 577.2±50.0 °C(Predicted)
- Density
- 1.346 · 1.346±0.06 g/cm3(Predicted)
- storage temp.
- room temp
- solubility
- Solubility Slightly soluble in water, soluble in ethanol
- form
- Powder
- pka
- 9.52 · 9.52(at 25℃)
- color
- Dark brown
- PH Range
- 1.2 · 1.2(red)-2.8(yellow) 8(yellow)-9.6(blue)
- Odor
- Odorless
- λmax
- 424 nm · 424nm
- Merck
- 14 · 14,10083
- BRN
- 363132 · 363132
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 2.2% (1 of 46) of reports.
Warning
H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Hazard Traits - Bioaccumulation; Environmental Persistence
Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,5-dimethyl-: 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 CategoriesSkin Irrit. 2 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29147000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39-36
- Storage Class
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,5-dimethyl-: ACTIVE
Applications
UsesIndicator, used in 0.02% solution: pH 1.2 red, 2.8 yellow, 9.6 blue.
UsesXylenol Blue is used in methods and devices that change color to indicate the presence of opioids and other narcotics.
Upstream & downstream products
Upstream raw materials
Suppliers79 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]
北京诺德恒信化工技术有限公司010-84929330 13811281791 · [email protected]
上海哲研生物科技有限公司021-18017610038 18017610038 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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