Basic information
- CAS
613-03-6- Standard SMILES
C=C(O)Oc1cc(OC(C)=O)ccc1OC(C)=O- InChIKey
WDGQCQCUUFJEPX-UHFFFAOYSA-N- Molecular formula
- C12H12O6
- Average molar mass
- 252.22 g/mol
- Monoisotopic mass
- 252.0633881
Names & identifiers
- Preferred name
- [4-Acetoxy-3-(1-hydroxyvinyloxy)phenyl] acetate
- IUPAC
- [4-acetyloxy-3-(1-hydroxyethenoxy)phenyl] acetate
- English name
- 1,2,4-Triacetoxybenzene
- Molecular formula
- C12H12O6
- Molecular weight
- 252.22
Names & synonyms
[4-acetoxy-3-(1-hydroxyvinyloxy)phenyl] acetatepyrogallolaTRIACETOXYBENZENE1,2,4-TRIACETOXYBENZENE1,2,4-benzenetriacetate1,2,4-PHENENYL TRIACETATE1,2,4-Phenyltriol acetate1,2,4-Tris(acetoxy)benzene1,2,4-Triacetoxybenzene,97%1,2, 4-phenylgallol acetate1,2,4-Benzenetrioltriacetate
Database identifiers
- CAS
613-03-6- PubChem CID
- 458152
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 337
Physicochemical properties
- Melting point
- 98 · 98-100 °C(lit.)
- Boiling point
- 300 °C · 300°C (estimate)
- Density
- 1.3694 · 1.3694 (rough estimate)
- refractive index
- 1.508 · 1.5080 (estimate)
- storage temp.
- 2 · 2-8°C
- form
- powder to crystal
- color
- White to Light yellow
- BRN
- 2138876 · 2138876
- Cosmetics Ingredients Functions
- HAIR DYEING
- InChI
- InChI=1S/C12H12O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-6H,1-3H3
- InChIKey
- AESFGSJWSUZRGW-UHFFFAOYSA-N
- SMILES
- C1(OC(=O)C)=CC=C(OC(=O)C)C=C1OC(=O)C
- CAS DataBase Reference
- 613 · 613-03-6(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1-4
- FDA UNII
- 903 T7H7CP1 · 903T7H7CP1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DC4800000
- hs_code
- 2915.39.3500
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
Uses1,2,4-Triacetoxybenzene, can be used in preparation of two marine aminated hydroxynaphthazarins, echinamines A and B.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
河北凡博医药科技有限公司15588346797 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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